Virtual Screening Python Packages

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

pyscreener

pythonic interface to virtual screening software

ladock

LADOCK — molecular docking workstation in one package, two front-ends: ladock-cli (rule-based agent) and ladock-desktop (PySide6 GUI)

docktgrid

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

lohi-splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

smiles-featurizers

Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

pyplif-hippos

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS