The comparative safety of combining data from Ki assays

the saga contines

Update 25 February, 2024: We have published a paper inspired by this post which includes an expanded and refined version of the analysis: https://pubs.acs.org/doi/10.1021/acs.jcim.4c00049

This is a followup to an earlier blog post looking at the hazards of combining data from different ChEMBL xC50 (IC50, AC50, XC50, and EC50) data sets. By looking at measurements for the same compound in different assays for the same target we saw the degree of variability which occurs across different xC50 assays. This variability is most likely due to differences in the assays themselves, not experimental error (I haven’t done the analysis to be able to make that statement with 100% certainty, so I’ll stick with “most likely”).

In this post I will repeat the same kind of analysis using Ki data. We’ll see that it is generally safe to combine data from different Ki assays for the same target.

The earlier post describes the setup, so I won’t repeat that here. The one difference for this post is that I look exclusively at data for which the standard_type in ChEMBL is Ki.

The TL;DR summary: if we’re careful about using as much metadata as possible to ascertain which assays can be combined, we get quite good agreement between Ki assays:

results summary

For this ~8K data points R\(^2\) is 0.88 and Spearman’s R is 0.94. Less than 10% of the points differ by more than 0.3 log units between the two assays and only 4% differ by more than one log unit. This is hugely better agreement than what we saw with the IC50 results.

I’ve looked into some of the assay pairs where there are significant differences and they are all explainable, but that’s a topic for a different post.

As always, I’m happy for feedback and comments!

The code, along with additional results, is follows.

import numpy as np
from scipy import stats
from sklearn.metrics import r2_score 

%load_ext sql
%matplotlib inline
import matplotlib.pyplot as plt
plt.style.use('tableau-colorblind10')
plt.rcParams['font.size'] = '16'

Get assays with an associated document and pchembl_values from the local ChEMBL30 install

import getpass
pw = getpass.getpass()

········

Set up the tables

connection_string = f"postgresql://<some details>/chembl_32"

%sql $connection_string \
     drop table if exists Ki_assays


%sql \
select assay_id,assays.chembl_id assay_chembl_id,description,tid,targets.chembl_id target_chembl_id,\
    count(distinct(molregno)) cnt,pref_name into temporary table Ki_assays  \
          from activities  \
          join docs using (doc_id)  \
          join assays using(assay_id)  \
          join target_dictionary as targets using (tid) \
          where pchembl_value is not null   \
          and standard_type = 'Ki' \
          and docs.year is not null  \
          and standard_units = 'nM'  \
          and standard_relation = '=' \
          and data_validity_comment is null  \
          and target_type = 'SINGLE PROTEIN' \
          group by (assay_id,assays.chembl_id,description,tid,targets.chembl_id,pref_name) order by cnt desc; 

Done.
 * postgresql://<some details>/chembl_32
38071 rows affected.

[]

%sql \
     drop table if exists goldilocks


%sql \
select assay_id,tid,molregno,pchembl_value into temporary table goldilocks from activities \
  join Ki_assays using (assay_id) \
  where pchembl_value is not null and cnt>=20 and cnt<=100; 

 * postgresql://<some details>/chembl_32
Done.
 * postgresql://<some details>/chembl_32
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[]

%sql \
     drop table if exists goldilocks_ovl


%sql \
select c1.tid,c1.assay_id aid1,c2.assay_id aid2,count(distinct c1.molregno) ovl into temporary table goldilocks_ovl \
 from goldilocks c1 cross join goldilocks c2 \
  join assays a1 on (c1.assay_id=a1.assay_id) \
  join assays a2 on (c2.assay_id=a2.assay_id) \
 where c1.assay_id>c2.assay_id and \
  c1.tid=c2.tid and a1.doc_id != a2.doc_id and c1.molregno=c2.molregno \
  and lower(a1.description) not like '%mutant%' and lower(a2.description) not like '%mutant%' \
  and lower(a1.description) not like '%recombinant%' and lower(a2.description) not like '%recombinant%' \
 group by (c1.tid,c1.assay_id,c2.assay_id) order by ovl desc;

 * postgresql://<some details>/chembl_32
Done.
 * postgresql://<some details>/chembl_32
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[]

%sql \
     drop table if exists goldilocks_ovl2


%sql \
  select ovl.*,count(distinct a1.molregno) a1cnt,count(distinct a2.molregno) a2cnt into temporary table goldilocks_ovl2 \
  from goldilocks_ovl ovl join activities a1 on (aid1=a1.assay_id) join activities a2 on (aid2=a2.assay_id)  \
  where ovl>5 group by (ovl.tid,ovl.aid1,ovl.aid2,ovl.ovl);

 * postgresql://<some details>/chembl_32
Done.
 * postgresql://<some details>/chembl_32
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[]

%sql \
     drop table if exists goldilocks_ovl3


%sql \
  select lu3.chembl_id target_chembl_id,lu1.chembl_id assay1_chembl_id,lu2.chembl_id assay2_chembl_id,ovl,a1cnt,a2cnt,aid1,aid2 into temporary table goldilocks_ovl3 from goldilocks_ovl2 \
  join chembl_id_lookup lu1 on (aid1=lu1.entity_id and lu1.entity_type='ASSAY') \
  join chembl_id_lookup lu2 on (aid2=lu2.entity_id and lu2.entity_type='ASSAY') \
  join chembl_id_lookup lu3 on (tid=lu3.entity_id and lu3.entity_type='TARGET');

 * postgresql://<some details>/chembl_32
Done.
 * postgresql://<some details>/chembl_32
1032 rows affected.

[]

All assay parameters are the same

d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
and a1.assay_organism is not distinct from a2.assay_organism \
and a1.assay_category is not distinct from a2.assay_category \
and a1.assay_tax_id is not distinct from a2.assay_tax_id \
and a1.assay_strain is not distinct from a2.assay_strain \
and a1.assay_tissue is not distinct from a2.assay_tissue \
and a1.assay_cell_type is not distinct from a2.assay_cell_type \
and a1.assay_subcellular_fraction is not distinct from a2.assay_subcellular_fraction \
and a1.bao_format is not distinct from a2.bao_format \
order by ovl desc;

pts = []
aids = []
for row in d:
    cid1 = row[1]
    cid2 = row[2]
    aid1 = row[6]
    aid2 = row[7]
    ad = %sql \
      select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
       (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid1 \
        and data_validity_comment is null  \
        and standard_relation = '=' \
       ) a1\
       join (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid2\
        and data_validity_comment is null  \
        and standard_relation = '=' \
     ) a2 \
       using (molregno) \
       where a1.standard_type = a2.standard_type;    
    for row in ad:
        pts.append(list(row))
        aids.append((cid1,cid2))

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9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32

9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
28 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
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8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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6 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32

6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.

titl = 'all assay parameters match'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])

plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.4,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)


plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')

plt.subplot(2,2,3)
delts = np.abs(xp-yp)
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');

plt.tight_layout()

r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')



npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')

bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
    missed = sum((xp - b)*(yp-b) <0)/ npts
    print(f'\t bin={b}: {missed:.2f}')

R2=0.88, Spearman R=0.94
7824 points. Fraction > 0.3: 0.09, fraction > 1.0: 0.04
Fraction with different classifications:
     bin=6: 0.02
     bin=7: 0.05
     bin=8: 0.02
     bin=9: 0.00

from collections import defaultdict
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])

delts = yp-xp
dd = defaultdict(list)
for delt,aid in zip(delts,aids):
    dd[aid].append(delt)

means = sorted([(abs(np.mean(dd[pr])),pr) for pr in dd],reverse=True)
for mean,pr in means:
    print(f'{pr[0]:14s} {pr[1]:14s} {mean: 4.2f} {len(dd[pr])}')

CHEMBL3100637  CHEMBL905129    1.50 28
CHEMBL828776   CHEMBL821377    0.94 16
CHEMBL951055   CHEMBL925141    0.67 6
CHEMBL4427978  CHEMBL951055    0.67 6
CHEMBL4035750  CHEMBL951055    0.67 6
CHEMBL3782909  CHEMBL951055    0.67 6
CHEMBL3761242  CHEMBL951055    0.67 6
CHEMBL3404498  CHEMBL951055    0.67 6
CHEMBL3270415  CHEMBL951055    0.67 6
CHEMBL1678662  CHEMBL951055    0.67 6
CHEMBL828776   CHEMBL668411    0.63 26
CHEMBL615451   CHEMBL615448    0.54 12
CHEMBL615459   CHEMBL615451    0.50 23
CHEMBL3097255  CHEMBL951055    0.49 6
CHEMBL615459   CHEMBL615448    0.48 13
CHEMBL4035750  CHEMBL827065    0.46 11
CHEMBL3782909  CHEMBL827065    0.46 11
CHEMBL3761242  CHEMBL827065    0.46 11
CHEMBL3269990  CHEMBL1059274   0.44 11
CHEMBL910617   CHEMBL839581    0.43 16
CHEMBL876385   CHEMBL828779    0.29 6
CHEMBL839585   CHEMBL827063    0.29 6
CHEMBL827891   CHEMBL839585    0.29 6
CHEMBL4427978  CHEMBL839585    0.29 6
CHEMBL4035750  CHEMBL839585    0.29 6
CHEMBL3782909  CHEMBL839585    0.29 6
CHEMBL3761242  CHEMBL839585    0.29 6
CHEMBL3404498  CHEMBL839585    0.29 6
CHEMBL3270415  CHEMBL839585    0.29 6
CHEMBL4427978  CHEMBL907133    0.29 6
CHEMBL4035750  CHEMBL907133    0.29 6
CHEMBL3782909  CHEMBL907133    0.29 6
CHEMBL3761242  CHEMBL907133    0.29 6
CHEMBL3404498  CHEMBL907133    0.29 6
CHEMBL3270415  CHEMBL907133    0.29 6
CHEMBL1678662  CHEMBL907133    0.29 6
CHEMBL636647   CHEMBL639642    0.28 6
CHEMBL1678662  CHEMBL839585    0.25 7
CHEMBL1953227  CHEMBL980972    0.25 6
CHEMBL876689   CHEMBL827065    0.22 8
CHEMBL876374   CHEMBL827065    0.22 8
CHEMBL824219   CHEMBL657820    0.22 8
CHEMBL4035750  CHEMBL827891    0.21 7
CHEMBL3782909  CHEMBL827891    0.21 7
CHEMBL3761242  CHEMBL827891    0.21 7
CHEMBL830383   CHEMBL828925    0.21 6
CHEMBL4427978  CHEMBL830383    0.21 6
CHEMBL4035750  CHEMBL830383    0.21 6
CHEMBL3782909  CHEMBL830383    0.21 6
CHEMBL3761242  CHEMBL830383    0.21 6
CHEMBL3404498  CHEMBL830383    0.21 6
CHEMBL3270415  CHEMBL830383    0.21 6
CHEMBL1678662  CHEMBL830383    0.21 6
CHEMBL657825   CHEMBL662721    0.19 9
CHEMBL804959   CHEMBL802063    0.19 7
CHEMBL4427978  CHEMBL827891    0.19 7
CHEMBL3404498  CHEMBL827891    0.19 7
CHEMBL3270415  CHEMBL827891    0.19 7
CHEMBL3097256  CHEMBL951056    0.17 6
CHEMBL827891   CHEMBL828925    0.17 9
CHEMBL639642   CHEMBL640787    0.16 13
CHEMBL4427978  CHEMBL827065    0.16 11
CHEMBL3404498  CHEMBL827065    0.16 11
CHEMBL3270415  CHEMBL827065    0.16 11
CHEMBL4035750  CHEMBL876374    0.16 16
CHEMBL830339   CHEMBL827065    0.16 8
CHEMBL769064   CHEMBL765171    0.16 9
CHEMBL657820   CHEMBL662721    0.15 11
CHEMBL858763   CHEMBL677378    0.15 17
CHEMBL4035750  CHEMBL876689    0.15 17
CHEMBL3782909  CHEMBL876374    0.15 17
CHEMBL3761242  CHEMBL876374    0.15 17
CHEMBL1678662  CHEMBL827891    0.15 10
CHEMBL828925   CHEMBL827065    0.15 9
CHEMBL658750   CHEMBL658214    0.15 9
CHEMBL4020039  CHEMBL4007108   0.15 7
CHEMBL3737169  CHEMBL830339    0.14 7
CHEMBL3782909  CHEMBL876689    0.14 18
CHEMBL3761242  CHEMBL876689    0.14 18
CHEMBL4035751  CHEMBL828905    0.14 11
CHEMBL3782910  CHEMBL828905    0.14 11
CHEMBL3761241  CHEMBL828905    0.14 11
CHEMBL1678662  CHEMBL827065    0.13 10
CHEMBL3097254  CHEMBL951057    0.13 6
CHEMBL3424914  CHEMBL1067528   0.12 6
CHEMBL658515   CHEMBL658514    0.12 10
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CHEMBL3116665  CHEMBL925142    0.00 6
CHEMBL3116665  CHEMBL838677    0.00 6
CHEMBL3116665  CHEMBL828903    0.00 6
CHEMBL3116665  CHEMBL828777    0.00 6
CHEMBL3116665  CHEMBL2429047   0.00 13
CHEMBL3116665  CHEMBL2049249   0.00 11
CHEMBL3116665  CHEMBL1678663   0.00 11
CHEMBL3116663  CHEMBL828815    0.00 7
CHEMBL3116663  CHEMBL827186    0.00 6
CHEMBL2429048  CHEMBL925141    0.00 6
CHEMBL2429048  CHEMBL876689    0.00 6
CHEMBL2429048  CHEMBL876374    0.00 6
CHEMBL2429048  CHEMBL830339    0.00 6
CHEMBL2429048  CHEMBL1678662   0.00 11
CHEMBL2429047  CHEMBL925142    0.00 6
CHEMBL2429047  CHEMBL838677    0.00 6
CHEMBL2429047  CHEMBL828903    0.00 6
CHEMBL2429047  CHEMBL828777    0.00 6
CHEMBL2429047  CHEMBL2049249   0.00 11
CHEMBL2429047  CHEMBL1678663   0.00 11
CHEMBL2429045  CHEMBL829116    0.00 6
CHEMBL2429045  CHEMBL828796    0.00 6
CHEMBL2416135  CHEMBL867233    0.00 8
CHEMBL2406600  CHEMBL2404230   0.00 20
CHEMBL2049249  CHEMBL951056    0.00 6
CHEMBL2049249  CHEMBL925142    0.00 7
CHEMBL2049249  CHEMBL838677    0.00 7
CHEMBL2049249  CHEMBL828903    0.00 7
CHEMBL2049249  CHEMBL1678663   0.00 32
CHEMBL1931471  CHEMBL1285944   0.00 22
CHEMBL1678663  CHEMBL951056    0.00 6
CHEMBL1678663  CHEMBL925142    0.00 7
CHEMBL1678663  CHEMBL838677    0.00 8
CHEMBL1678663  CHEMBL828903    0.00 7
CHEMBL1678662  CHEMBL925141    0.00 7
CHEMBL1678662  CHEMBL830339    0.00 28
CHEMBL1678662  CHEMBL828925    0.00 27
CHEMBL1678662  CHEMBL827063    0.00 6
CHEMBL1670560  CHEMBL1030615   0.00 6
CHEMBL1272819  CHEMBL886074    0.00 122

dd[('CHEMBL3782909','CHEMBL951055')]

[Decimal('0.00'),
 Decimal('0.00'),
 Decimal('0.00'),
 Decimal('0.00'),
 Decimal('2.00'),
 Decimal('2.00')]

%sql \
  select assay_id,chembl_id from assays where chembl_id='CHEMBL3761242'

 * postgresql://<some details>/chembl_32
1 rows affected.

assay_id	chembl_id
1552240	CHEMBL3761242

cid1 = 'CHEMBL3761242'
cid2 = 'CHEMBL951055'
d = %sql \
  select assay_id,chembl_id from assays where chembl_id=:cid1;
aid1 = d[0][0]
d = %sql \
  select assay_id,chembl_id from assays where chembl_id=:cid2;
aid2 = d[0][0]

%sql \
select cids.chembl_id,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
       (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid1 \
        and data_validity_comment is null  \
        and standard_relation = '=' \
       ) a1\
       join (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid2\
        and data_validity_comment is null  \
        and standard_relation = '=' \
     ) a2 \
       using (molregno) \
       join chembl_id_lookup cids on (molregno=entity_id and entity_type='COMPOUND') \
       where a1.standard_type = a2.standard_type;  

 * postgresql://<some details>/chembl_32
1 rows affected.
 * postgresql://<some details>/chembl_32
1 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.

chembl_id	a1_pchembl	a2_pchembl
CHEMBL20	6.60	6.60
CHEMBL19	7.30	7.30
CHEMBL18	7.60	7.60
CHEMBL17	5.92	5.92
CHEMBL218490	4.30	6.30
CHEMBL220491	4.35	6.35

Allow all comparisons (assay_type must be the same)

d = %sql \
select ovl3.*,a1.assay_organism a1_s,a2.assay_organism a2_s from goldilocks_ovl3 ovl3 \
join assays a1 on (assay1_chembl_id=a1.chembl_id) join assays a2 on (assay2_chembl_id=a2.chembl_id) \
where a1.assay_type = a2.assay_type \
order by ovl desc;

pts = []
aids = []
for row in d:
    cid1 = row[1]
    cid2 = row[2]
    aid1 = row[6]
    aid2 = row[7]
    ad = %sql \
      select a1.molregno,a1.pchembl_value a1_pchembl,a2.pchembl_value a2_pchembl from \
       (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid1 \
        and data_validity_comment is null  \
        and standard_relation = '=' \
       ) a1\
       join (select * from activities where pchembl_value is not null and standard_type='Ki' and assay_id=:aid2\
        and data_validity_comment is null  \
        and standard_relation = '=' \
     ) a2 \
       using (molregno) \
       where a1.standard_type = a2.standard_type;    
    for row in ad:
        pts.append(list(row))
        aids.append((cid1,cid2))

 * postgresql://<some details>/chembl_32
1023 rows affected.
 * postgresql://<some details>/chembl_32
96 rows affected.
 * postgresql://<some details>/chembl_32
91 rows affected.
 * postgresql://<some details>/chembl_32
93 rows affected.
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79 rows affected.
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58 rows affected.
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56 rows affected.
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48 rows affected.
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47 rows affected.
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44 rows affected.
 * postgresql://<some details>/chembl_32
42 rows affected.
 * postgresql://<some details>/chembl_32
40 rows affected.
 * postgresql://<some details>/chembl_32
40 rows affected.
 * postgresql://<some details>/chembl_32
40 rows affected.
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40 rows affected.
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40 rows affected.
 * postgresql://<some details>/chembl_32
40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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40 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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38 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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39 rows affected.
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38 rows affected.
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38 rows affected.
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38 rows affected.
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38 rows affected.
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38 rows affected.
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37 rows affected.
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37 rows affected.
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37 rows affected.
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37 rows affected.
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37 rows affected.
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37 rows affected.
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36 rows affected.
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36 rows affected.
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36 rows affected.
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35 rows affected.
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33 rows affected.
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33 rows affected.
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33 rows affected.
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33 rows affected.
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33 rows affected.
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32 rows affected.
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32 rows affected.
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32 rows affected.
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32 rows affected.
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32 rows affected.
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122 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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31 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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60 rows affected.
 * postgresql://<some details>/chembl_32
30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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30 rows affected.
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29 rows affected.
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29 rows affected.
 * postgresql://<some details>/chembl_32
29 rows affected.
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29 rows affected.
 * postgresql://<some details>/chembl_32
29 rows affected.
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29 rows affected.
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29 rows affected.
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29 rows affected.
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29 rows affected.
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28 rows affected.
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28 rows affected.
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29 rows affected.
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29 rows affected.
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28 rows affected.
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28 rows affected.
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27 rows affected.
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27 rows affected.
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27 rows affected.
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27 rows affected.
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27 rows affected.
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27 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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25 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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26 rows affected.
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25 rows affected.
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25 rows affected.
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26 rows affected.
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26 rows affected.
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25 rows affected.
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25 rows affected.
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25 rows affected.
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25 rows affected.
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25 rows affected.
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26 rows affected.
 * postgresql://<some details>/chembl_32

25 rows affected.
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25 rows affected.
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25 rows affected.
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25 rows affected.
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26 rows affected.
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25 rows affected.
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26 rows affected.
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25 rows affected.
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25 rows affected.
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26 rows affected.
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25 rows affected.
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25 rows affected.
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26 rows affected.
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25 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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25 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
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24 rows affected.
 * postgresql://<some details>/chembl_32
45 rows affected.
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24 rows affected.
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24 rows affected.
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23 rows affected.
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24 rows affected.
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23 rows affected.
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23 rows affected.
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23 rows affected.
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22 rows affected.
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22 rows affected.
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24 rows affected.
 * postgresql://<some details>/chembl_32
21 rows affected.
 * postgresql://<some details>/chembl_32
23 rows affected.
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21 rows affected.
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21 rows affected.
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21 rows affected.
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21 rows affected.
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21 rows affected.
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20 rows affected.
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20 rows affected.
 * postgresql://<some details>/chembl_32
20 rows affected.
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20 rows affected.
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20 rows affected.
 * postgresql://<some details>/chembl_32
20 rows affected.
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19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
20 rows affected.
 * postgresql://<some details>/chembl_32
19 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
23 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
18 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
17 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
32 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
16 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32

15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
15 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
20 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32

11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
13 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32

9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
28 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
9 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32

7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
8 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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8 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
14 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
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7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32

6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
11 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
12 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
10 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32

6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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7 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
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6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
7 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.
 * postgresql://<some details>/chembl_32
6 rows affected.

titl = 'no filters'
plt.figure(figsize=(12,12))
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])

plt.subplot(2,2,1)
plt.scatter(xp,yp,alpha=0.4,edgecolors='none');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')
plt.title(titl)


plt.subplot(2,2,2)
plt.hexbin(xp,yp,cmap='Blues',bins='log');
plt.plot((4,11),(4,11),'k-');
plt.plot((4,11),(3,10),'k--');
plt.plot((4,11),(5,12),'k--');
plt.plot((4,11),(3.7,10.7),'k-.');
plt.plot((4,11),(4.3,11.3),'k-.');
plt.xlabel('assay1 pchembl')
plt.ylabel('assay2 pchembl')

plt.subplot(2,2,3)
delts = np.abs(xp-yp)
plt.hist(delts,bins=20);
plt.xlabel('delta pchembl');

plt.tight_layout()

r,p = stats.spearmanr(xp,yp)
r2 = r2_score(xp,yp)
print(f'R2={r2:.2f}, Spearman R={r:.2f}')



npts = len(delts)
frac1 = sum(delts>0.3)/npts
frac2 = sum(delts>1)/npts
print(f'{npts} points. Fraction > 0.3: {frac1:.2f}, fraction > 1.0: {frac2:.2f}')

bins = [6,7,8,9]
print(f'Fraction with different classifications:')
for b in bins:
    missed = sum((xp - b)*(yp-b) <0)/ npts
    print(f'\t bin={b}: {missed:.2f}')

R2=0.90, Spearman R=0.95
13865 points. Fraction > 0.3: 0.10, fraction > 1.0: 0.04
Fraction with different classifications:
     bin=6: 0.02
     bin=7: 0.04
     bin=8: 0.02
     bin=9: 0.00

from collections import defaultdict
xp = np.array([x[1] for x in pts])
yp = np.array([x[2] for x in pts])

delts = yp-xp
dd = defaultdict(list)
for delt,aid in zip(delts,aids):
    dd[aid].append(delt)

means = sorted([(abs(np.mean(dd[pr])),pr) for pr in dd],reverse=True)
for mean,pr in means:
    print(f'{pr[0]:14s} {pr[1]:14s} {mean: 4.2f} {len(dd[pr])}')

CHEMBL4051151  CHEMBL3736640   1.78 6
CHEMBL3887980  CHEMBL3100637   1.60 10
CHEMBL3100637  CHEMBL905129    1.50 28
CHEMBL828776   CHEMBL821377    0.94 16
CHEMBL616594   CHEMBL616592    0.78 12
CHEMBL4137136  CHEMBL977319    0.76 6
CHEMBL657061   CHEMBL659688    0.74 10
CHEMBL616592   CHEMBL616591    0.72 6
CHEMBL925141   CHEMBL657825    0.70 6
CHEMBL951055   CHEMBL925141    0.67 6
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