Binding Affinity Python Packages

cpiextract

CPIExtract is a software package to collect and harmonize small molecule and protein interactions with support for stereoisomer matching.

skempi-foldx

Precomputed FoldX binding ddG for SKEMPI 2.0 mutations, with the campaign pipeline that produced them

docktdeep

CNN-based protein-ligand scoring function.

docktgrid

Generate customized voxel representations of protein-ligand complexes using GPU.

elaspic

Predicting the effect of mutations on protein stability and protein-protein interaction affinity.

multicom-ligand

Comprehensive ensembling of protein-ligand structure and affinity prediction methods (CASP16)