# rdkit/rdkit

The official sources for the RDKit library

Repository: https://github.com/rdkit/rdkit
Canonical: https://ross.abutalabs.com/products/rdkit
Language: HTML
License: BSD-3-Clause
License Family: permissive
Topics: cheminformatics, c-plus-plus, python, rdkit
Last push: 2026-08-26T14:35:13+00:00

## Health v2 (maintenance only)
Score: 98/100 (v2, computed 2026-09-02T17:46:02.011165+00:00)
- activity 99, release rhythm 95, longevity 100
- inputs: {"age_days": 4861, "days_push": 7, "days_rel": 32, "gap_med": 28, "n_releases_24m": 24}
- flags: none
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 3565, forks 1045 (observed 2026-08-28T04:08:09.928885+00:00)

## What it is
RDKit is an open-source cheminformatics toolkit written in C++ with Python, Java, C#, and JavaScript wrappers. It provides core data structures and algorithms for 2D/3D molecular operations, descriptor and fingerprint generation, and a PostgreSQL cartridge for substructure and similarity searches.

## Use cases
- parse and manipulate molecular structures from SMILES strings
- generate molecular fingerprints for machine learning models
- search a chemical database for substructure matches
- calculate molecular descriptors for QSAR modeling
- draw 2D depictions of molecules
- perform 3D conformer generation and molecular similarity comparisons

## When to choose
- you need a mature, business-friendly (BSD) cheminformatics toolkit
- you work in Python, Java, C#, or C++ and need molecular modeling capabilities
- you want cheminformatics search integrated into PostgreSQL
- you need descriptors and fingerprints for ML in drug discovery

## When to avoid
- you need a GUI-first molecular editor rather than a programming library
- your chemistry needs are limited to simple periodic-table lookups
- you require closed-source licensing terms

## Facets
- artifact type: library
- maturity: stable
- function: machine-learning, search-engine, data-science, sdk
- domain: chemistry, bioinformatics, machine-learning, data-science
- platform: python, cpp, cross-platform, jvm, dotnet, browser
- tags: cheminformatics, molecular-descriptors, molecular-fingerprints, smiles, postgresql-cartridge, drug-discovery

## Member repositories
- rdkit/rdkit (main) score 98

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:08:09.928885+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-29T18:34:10.746221+00:00, confidence not recorded.
  - readme: https://github.com/rdkit/rdkit (fetched 2026-08-28T04:08:09.928885+00:00, sha 1acc1ed64608)
- Data as of 2026-08-30T08:39:29.467469+00:00.