### The problem(s) with scaffold splits, part 1

I get a bit ranty… again.

### The impact of single-atom changes on similarity

Mainly I just wanted to write “topologically complex”.

### Calculating the SA_Score and NP_Score descriptors

How to use Python code from the RDKit Contrib directory.

### Intro to Stereo Groups and Enhanced Stereochemistry

A powerful way to express partial knowledge.

### Variability of x-fold cross validation results

Should multiple splits be run?

### Binary molecules and the cartridge

With a diversion into using PostgreSQL like a document store

### Colliding bits III, expanded

Looking at numbers of collisions and their impact on similarity

### Colliding bits II, revisited

The impact of bit collisions on machine-learning performance

### Timing methods for serializing molecules

Quickly saving/restoring molecules from text formats

### Dealing with multiconformer SD files

If only we could reliably use better file formats

### Optimizing conformer generation parameters

Improving the speed of the RDKit’s conformer generator

### A Ternary GHOST

Extending the threshold-shifting algorithm to three-class problems

### R-Group Decomposition and Highlighting

Making pretty pictures for SAR analysis

### Looking at the number of bits set by different fingerprints

How many features do we find?

### Simulating count fingerprints

An approximation to make working with count vectors more efficient

### Fingerprint similarity thresholds for database searches

FOMO and similarity search

### Thresholds for “random” in fingerprints the RDKit supports

When is it just noise?

### Looking at random-coordinate embedding

An alternative starting point for conformer generation

### Sphere exclusion clustering with the RDKit

Very fast clustering for larger datasets