Contents
3d
3D maximum common substructure • Jun 23, 2022
Variability of PMI descriptors • Jun 22, 2022
cartridge
Some thoughts on the performance of the RDKit cartridge • Jan 21, 2020
ETKDG and distance constraints • Feb 22, 2021
Looking at random-coordinate embedding • Jan 31, 2021
contributing
Setting up an environment to make Python contributions to the RDKit • Mar 30, 2020
drawing
R-Group Decomposition and Highlighting • Aug 7, 2021
exploration
ETKDG and distance constraints • Feb 22, 2021
Looking at random-coordinate embedding • Jan 31, 2021
exploratory
The number of unique fingerprint bits • Jan 4, 2022
A Ternary GHOST • Dec 23, 2021
fingerprints
Simulating count fingerprints • Jul 6, 2021
Looking at the number of bits set by different fingerprints • Jul 6, 2021
Thresholds for "random" in fingerprints the RDKit supports • May 18, 2021
machinelearning
A Ternary GHOST • Dec 23, 2021
mcs
3D maximum common substructure • Jun 23, 2022
prototypes
R-Group Decomposition and Highlighting • Aug 7, 2021
Trying out the new tautomer canonicalization code • Jan 25, 2020
questions
Variability of PMI descriptors • Jun 22, 2022
reactions
Using single-molecule reactions • Dec 15, 2021
Highlighting changing atoms and bonds in reactions • Nov 26, 2021
reference
The number of unique fingerprint bits • Jan 4, 2022
Simulating count fingerprints • Jul 6, 2021
Looking at the number of bits set by different fingerprints • Jul 6, 2021
Some observations about similarity search thresholds • May 26, 2021
Fingerprint similarity thresholds for database searches • May 21, 2021
Thresholds for "random" in fingerprints the RDKit supports • May 18, 2021
rgd
R-group decomposition and molzip • Mar 14, 2022
similarity
Some observations about similarity search thresholds • May 26, 2021
Fingerprint similarity thresholds for database searches • May 21, 2021
Thresholds for "random" in fingerprints the RDKit supports • May 18, 2021
Sphere exclusion clustering with the RDKit • Nov 18, 2020
substructure
Searching with generic groups • Apr 5, 2022
Some new features in the SubstructLibrary • Dec 20, 2021
Generalized substructure search • Aug 3, 2021
Intro to the molecule enumerator • May 13, 2021
Finding regioisomers • Jan 30, 2020
technical
Some thoughts on refactoring the MolDraw2D code • Mar 18, 2022
Using the RDKit in a C++ program • Jul 24, 2021
Simulating count fingerprints • Jul 6, 2021
A new way to use the RDKit from other languages • May 1, 2021
Trying out the new tautomer canonicalization code • Jan 25, 2020
tutorial
3D maximum common substructure • Jun 23, 2022
Searching with generic groups • Apr 5, 2022
R-group decomposition and molzip • Mar 14, 2022
Some new features in the SubstructLibrary • Dec 20, 2021
Using single-molecule reactions • Dec 15, 2021
Highlighting changing atoms and bonds in reactions • Nov 26, 2021
R-Group Decomposition and Highlighting • Aug 7, 2021
Generalized substructure search • Aug 3, 2021
Using the RDKit in a C++ program • Jul 24, 2021
Intro to the molecule enumerator • May 13, 2021
Sphere exclusion clustering with the RDKit • Nov 18, 2020
Setting up an environment to make Python contributions to the RDKit • Mar 30, 2020
Finding regioisomers • Jan 30, 2020
Similarity maps with the new drawing code • Jan 3, 2020