Pat Walters
Cheminformatics, ML, Drug Discovery
- New Practical Cheminformatics Post patwalters.github.io/Three-Papers...
- New Practical Cheminformatics Post, "Useful RDKit Utils - A Mötley Collection of Helpful Routines" patwalters.github.io/Useful-RDKit...
- The latest Practical Cheminformatics post, “The Trouble With Tautomers,” emerged from a discussion about the impact of tautomers on machine learning model predictions. patwalters.github.io/The-Trouble-...
- The latest addition (#33) to the Practical Cheminformatics Tutorials series explores Bayesian optimization of reaction conditions. github.com/PatWalters/p...
- In a new Practical Cheminformatics post titled "Even More Thoughts on ML Method Comparisons," I share several plots that I find valuable for comparing machine learning methods. practicalcheminformatics.blogspot.com/2025/03/even...
- Reposted by Pat WaltersDetermine bond order from XYZ format of molecule #RDKit As readers know that recent version of RDKit supports XYZ format which is used in quantum chemistry field. The format doesn't have information of bond order. So to re-construct from the information bond order determination step is required.…
- Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/r...
- Reposted by Pat WaltersDeep learning for proteins tutorial: github.com/Graylab/DL4P...
