Patrick Walters's Projects
some notebooks for testing RAPIDS
A script to run structural alerts using the RDKit and ChEMBL
The official sources for the RDKit library
Expanding reagent space with simple, one-step reactions
A Highly Opinionated List of Open Source Cheminformatics Resources
Tools for identifying ring_systems
Some useful R functions
Using the Structure Activity Landscape Index (SALI) to view SARS-CoV-2 Main Protease (MPro) Assay Data
An implementation of the Solubility Forecast Index (SFI)
Identifying silly molecules
An implementation of Delaney's ESOL method using the RDKit
Self-Organizing Maps
Experiments with stacking regressors
Tag and link are utilities for command-line molecular design
Transformer Search code
Some useful RDKit functions
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
Yet another ML method comparison