RDKit blog greglandrum.github.io

GPU-Accelerated Clustering with nvMolKit

greglandrum.github.io·1w

Creating a patent data set

greglandrum.github.io·6w

Wrapping up 2025

greglandrum.github.io·10w

About tetrahedral chirality in the RDKit

greglandrum.github.io·11w

Building synthon spaces with combinatorial reactions

greglandrum.github.io·12w

Building synthon spaces with BRICS fragments

greglandrum.github.io·13w

Thresholds for “random” with 3D similarity methods

greglandrum.github.io·14w

Working with the LOBSTER Data set III

greglandrum.github.io·15w

Working with the LOBSTER Data set II

greglandrum.github.io·16w

Working with the LOBSTER Data set I

greglandrum.github.io·17w

How long does it take to do common tasks in the RDKit?

greglandrum.github.io·19w

Displaying atom maps and highlighting with reactions

greglandrum.github.io·21w

Similarity search time and thresholds

greglandrum.github.io·22w

Rendering intramolecular H bonds in 2D

greglandrum.github.io·22w

Drawing simple protein–ligand interaction diagrams with the RDKit

greglandrum.github.io·24w

2025 RDKit UGM Recap

greglandrum.github.io·25w

The 2025 RDKit UGM is next week

greglandrum.github.io·26w

Scaling conformer generation

greglandrum.github.io·27w

How the 2D/3D flag in Mol blocks is used

greglandrum.github.io·29w

A BRICS tutorial

greglandrum.github.io·30w