chemical-database

Here are 3 public repositories matching this topic...

PDBeurope / ccdutils

A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit

python bioinformatics cheminformatics structural-biology pdb rdkit mmcif ligands chemical-database chemical-components

Updated Jun 30, 2026
Python

spyrosze / mcp-openfoodtox

Star

MCP server providing tools to access EFSA's comprehensive OpenFoodTox Chemical Hazards in food dataset

data-science toxicology food-additives efsa food-safety regulatory-science pesticides food-system llm-tools carcinogenicity claude-desktop chemical-database model-context-protocol mcp-server regulation-and-legal-compliance chemical-hazards openfoodtox toxicology-database substance-safety

Updated Nov 7, 2025
Python

seungchan-an / InertDB

Star

InertDB, a resource of biologically inactive small molecules

cheminformatics computational-chemistry drug-discovery synthetic-data-generation pubchem-database negative-database chemical-language-models chemical-database chemical-data-science

Updated Apr 11, 2025
Python

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