PyPI
scverse/pertpy
Single-cell perturbation analysis
MITAug 24, 2026 · metrics 2.10.0
All tags
Catalogue tag
#drug-discovery
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
18 records
PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.0Oct 5, 2026 · metrics 2.10.0
PyPI
ersilia-os/ersilia
The Ersilia Model Hub, an open-source repository and CLI of AI/ML models for infectious and neglected disease research.
GPL-3.0Sep 17, 2026 · metrics 2.10.0
PyPI
K-Dense-AI/scientific-agent-skills
Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 190,000+ scientists worldwide. 165 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.
MITSep 16, 2026 · metrics 2.10.0
PyPI · npm
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Custom licenseSep 13, 2026 · metrics 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Custom licenseSep 9, 2026 · metrics 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.0Sep 9, 2026 · metrics 2.10.0
PyPI
abhishektiwari/hbat
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
MITSep 16, 2026 · metrics 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.0Sep 19, 2026 · metrics 2.10.0
npm
cyanheads/chembl-mcp-server
Link compounds to protein targets, rank bioactivity (IC50/Ki/EC50), and look up drug mechanisms and indications over ChEMBL via MCP. STDIO or Streamable HTTP.
Apache-2.0Oct 18, 2026 · metrics 2.10.0
PyPI · crates.io
kent-tokyo/renkin
Local and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.
MITSep 13, 2026 · metrics 2.10.0
PyPI
hachmannlab/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
BSD-3-ClauseSep 19, 2026 · metrics 2.10.0
PyPI
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
BSD-3-ClauseSep 12, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Sep 8, 2026 · metrics 2.10.0
PyPI
jwohlwend/boltz
Official repository for the Boltz biomolecular interaction models
MITAug 28, 2026 · metrics 2.10.0
npm
ghost---shadow/vamos-hose
No repository description published.
AGPL-3.0Jul 15, 2026 · metrics 2.10.0
—
THUNLP-MT/dyMEAN
This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
MITSep 10, 2026 · metrics 2.10.0
npm
milicazmarkovic/selfies-js
No repository description published.
Custom licenseOct 22, 2026 · metrics 2.10.0