Top 7 drug-design Open-Source Projects

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

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.
ProLIF

1 320 7.4 Python

Interaction Fingerprints for protein-ligand complexes and more
DiffSBDD

1 290 4.9 Python

A Euclidean diffusion model for structure-based drug design.
DiffLinker

1 245 5.3 Python

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
awesome-drug-pair-scoring

4 85 0.0

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
Scopy

1 39 10.0 Python

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

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).