Search Packages

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

nequip-allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

drug-named-entity-recognition

Drug Named Entity Recognition library to find and resolve drug names in a string (drug named entity linking)

pytdc

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

datamol

Molecular Processing Made Easy.

meeko

Interface for AutoDock, molecule parameterization

dgllife

Python package for graph neural networks in chemistry and biology

chemprop

Message Passing Neural Networks for Molecule Property Prediction

biopandas

Working with molecular structures in pandas DataFrames

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

prolif

Interaction Fingerprints for protein-ligand complexes and more

bingo-elastic

Universal cheminformatics toolkit, utilities and database search tools

graphein

Protein Graph Library

fragmenstein

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

bblean

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

deeppurpose

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

alethiotx

Alethio Therapeutics Python Toolkit

ersilia

A hub of AI/ML models for open source drug discovery and global health

acellera-htmd

HTMD: Programming Environment for Molecular Discovery

cheminformant

⚗️ An all-in-one solution for chemical property retrieval from PubChem.

opendiscovery

OpenDiscovery

gentropy

Open Targets python framework for post-GWAS analysis