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iSiP's Projects

diffdock icon diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

plip icon plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

pyscreener icon pyscreener

pythonic interface to virtual screening software

rd_filters icon rd_filters

A script to run structural alerts using the RDKit and ChEMBL

ties icon ties

Topology Superimposition based on joint graph traversal

ties_md icon ties_md

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

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