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1. screenlamp screenlamp Public

   Forked from rasbt/screenlamp

   screenlamp is a Python toolkit for hypothesis-driven virtual screening. Raschka, Scott, et al., (2018) JCAMD

   Python 1 2

2. siteinterlock siteinterlock Public

   Forked from rasbt/siteinterlock

   A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and no…

   Python 9 4

3. protein-recognition-index protein-recognition-index Public

   Forked from rasbt/protein-recognition-index

   Calculates the Protein Recognition Index (PRI), measuring the similarity between intermolecular H-bonding features in a given protein-ligand complex and the H-bond trends observed in diverse protei…

   Python 2 1

4. Hbind Hbind Public

   Forked from rasbt/Hbind

   Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structure input. Raschka, Wolf, et al. (2018) J. Computer-Aided Mol…

   C 1 4

5. HbindViz HbindViz Public

   Forked from rasbt/HbindViz

   Generates a script to visualize protein-ligand H-bonds from an Hbind interaction table (see separate Hbind module) for display by PyMOL. Raschka, Wolf et al. (2018) J. Computer-Aided Molec. Design

   Python 2

6. predicting-activity-by-machine-learning predicting-activity-by-machine-learning Public

   Forked from rasbt/predicting-activity-by-machine-learning

   Machine learning protocols for identifying biological activity determinants in the structural and chemical features of a set of small molecules that have been assayed. Useful for structure-activity…

   Jupyter Notebook 6 8