MLxtend
Mlxtend (machine learning extensions) is a Python library of useful tools for the day-to-day data science tasks.

BioPandas
Working with molecular structures in pandas DataFrames.

GitHub
All my GitHub open-source projects.



GitHub

A Python toolkit that enables the hypothesis-driven, ligand-based screening of large molecule libraries containing millions of compounds as well as the generation of molecular fingerprints for machine learning and data mining applications.



GitHub

A toolkit for selecting near-native protein-small molecule docking poses based on our observation that rigidification of the interface due to coupled interactions is a characteristic of native complexes.