A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

Supplementary code for 'Deep Learning Imputation for Multi Task Learning'

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Lightweight, useful implementation of conformal prediction on real data.

scientific python training with pandas, scipy, and scikit-learn

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

A curated list of Cheminformatics libraries and software.

A Python Package for Protein Dynamics Analysis