PyRank
  • Insights
  • PyPI
  • GitHub
  • Search
  • Compare
  • Advisories
  • Ecosystem
  • About

Virtual Screening Python Packages

Python packages with the GitHub topic virtual-screening. Sorted by relevance, with stars and monthly downloads.
kexinhuang12345
deeppurpose

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

3K 1K 303
coleygroup
pyscreener

pythonic interface to virtual screening software

629 92 33
MoleculeTransformers
smiles-featurizers

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

173 19 1
gmmsb-lncc
docktgrid

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

165 11 3
SteshinSS
lohi-splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

141 56 3
radifar
pyplif-hippos

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

69 32 8
    • Data from PyPI, GitHub, ClickHouse, and BigQuery