Drug Discovery Python 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

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

drug-named-entity-recognition

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

deepchem

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

pytdc

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

meeko

Interface for AutoDock, molecule parameterization

datamol

Molecular Processing Made Easy.

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

bblean

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

fragmenstein

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

alethiotx

Alethio Therapeutics Python Toolkit

deeppurpose

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

acellera-htmd

HTMD: Programming Environment for Molecular Discovery

ersilia

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

cheminformant

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

refua-clinical

PK/PD-driven virtual patient and clinical trial simulation toolkit for Refua.

opendiscovery

OpenDiscovery