GitHub
All my GitHub open-source projects.



Semi-adversarial-nets

Semi-Adversarial Networks: Convolutional Autoencoders for Imparting Privacy to Face Images. [In Proceedings of IAPR/IEEE International Conference on Biometrics 2018 (Best Paper Award); arXiv preprint]


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

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.

  • Raschka, Sebastian, Anne M. Scott, Nan Liu, Santosh Gunturu, Mar Huertas, Weiming Li, and Leslie A. Kuhn (2018) “Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species control”. Journal of Computer-Aided Molecular Design. [Journal link] [biorxiv preprint]


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.


GitHub

Software to rigorously define intermolecular H-bonds by donor/acceptor chemistry and geometric constraints.

  • Raschka, Sebastian, Alex Wolf, Joseph Bemister‐Buffington, and Leslie A. Kuhn (2018) “Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes” Journal of Computer-Aided Molecular Design. [Journal link] [biorxiv preprint]


GitHub

The Protein Recognition Index (PRI) measures the similarity between H-bonding features in a given complex (predicted or designed) and the characteristic H-bond trends from crystallographic complexes based on hydrogen-bond interactions.

  • Raschka, Sebastian, Alex Wolf, Joseph Bemister‐Buffington, and Leslie A. Kuhn (2018) “Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes” Journal of Computer-Aided Molecular Design. [Journal link] [biorxiv preprint]