PyPI
scverse/pertpy
Single-cell perturbation analysis
MIT24. Aug. 2026 · Metriken 2.10.0
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#drug-discovery
Alle Repositories im öffentlichen Register, die dieses Tag tragen — aus ihren GitHub-Topics oder den von ihren Paket-Registries veröffentlichten Schlagwörtern. Die Gesundheit wird nach derselben versionierten Methodik gemessen wie im übrigen Register.
18 Einträge
PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.05. Okt. 2026 · Metriken 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-3.017. Sept. 2026 · Metriken 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.
MIT16. Sept. 2026 · Metriken 2.10.0
PyPI · npm
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Eigene Lizenz13. Sept. 2026 · Metriken 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Eigene Lizenz9. Sept. 2026 · Metriken 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.09. Sept. 2026 · Metriken 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
MIT16. Sept. 2026 · Metriken 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019. Sept. 2026 · Metriken 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-2.018. Okt. 2026 · Metriken 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.
MIT13. Sept. 2026 · Metriken 2.10.0
PyPI
hachmannlab/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
BSD-3-Clause19. Sept. 2026 · Metriken 2.10.0
PyPI
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
BSD-3-Clause12. Sept. 2026 · Metriken 2.10.0
PyPI
PDBeurope/rellig
Identifies relevant ligands in the PDB
Apache-2.08. Sept. 2026 · Metriken 2.10.0
PyPI
jwohlwend/boltz
Official repository for the Boltz biomolecular interaction models
MIT28. Aug. 2026 · Metriken 2.10.0
npm
ghost---shadow/vamos-hose
Keine Repository-Beschreibung veröffentlicht.
AGPL-3.015. Juli 2026 · Metriken 2.10.0
—
THUNLP-MT/dyMEAN
This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
MIT10. Sept. 2026 · Metriken 2.10.0
npm
milicazmarkovic/selfies-js
Keine Repository-Beschreibung veröffentlicht.
Eigene Lizenz22. Okt. 2026 · Metriken 2.10.0