Top 12 Python drug-discovery Projects

deepchem

4 5,124 9.9 Python

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

1 1,545 9.9 Python

Message Passing Neural Networks for Molecule Property Prediction
WorkOS

workos.com sponsored

The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.
torchdrug

3 1,392 5.7 Python

A powerful and flexible machine learning platform for drug discovery
chemicalx

5 700 3.1 Python

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
OpenChem

1 657 0.0 Python

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Project mention: Computational Chemistry Using PyTorch | news.ycombinator.com | 2023-07-22

EquiBind

2 452 0.0 Python

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
datamol

1 424 9.0 Python

Molecular Processing Made Easy.
InfluxDB

www.influxdata.com sponsored

Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
clamp

1 78 7.0 Python

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)
typedb-bio

1 73 4.6 Python

TypeDB Bio: Biomedical Knowledge Graph
Scopy

1 39 10.0 Python

An integrated negative design python library for desirable HTS/VS database design
enrich_omics

2 17 3.6 Python

A python package to explore pathways, diseases and drugs associated to a list of targets (genes, proteins, etc)
prtm

1 16 9.1 Python

Deep learning for protein science

Project mention: Show HN: Prtm – Protein Models in PyTorch | news.ycombinator.com | 2023-11-09

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).