PyPI
scverse/pertpy
Single-cell perturbation analysis
MITAug 24, 2026 · metrics 2.10.0
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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.
14 records
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-3.0Aug 8, 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 170,000+ scientists worldwide. 158 ready-to-use 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.
MITAug 5, 2026 · metrics 2.10.0
PyPI · npm
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Custom licenseJul 24, 2026 · metrics 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Custom licenseJul 16, 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
MITAug 2, 2026 · metrics 2.10.0
PyPI · crates.io
kent-tokyo/renkin
RENKIN is an open-source retrosynthesis engine for computer-aided synthesis planning (CASP) that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.
MITJul 26, 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-2.0Jul 17, 2026 · metrics 2.10.0
PyPI
jwohlwend/boltz
Official repository for the Boltz biomolecular interaction models
MITAug 28, 2026 · metrics 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.0Jul 15, 2026 · metrics 2.10.0
PyPI
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
BSD-3-ClauseJul 21, 2026 · metrics 2.10.0
npm
ghost---shadow/vamos-hose
No repository description published.
AGPL-3.0Jul 15, 2026 · metrics 2.10.0
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thunlp-mt/dymean
This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
MITJul 17, 2026 · metrics 2.10.0
npm
milicazmarkovic/selfies-js
No repository description published.
Custom licenseSep 5, 2026 · metrics 2.10.0