generated: '2026-07-21'
method: searched
source: PyPI JSON API (pypi.org/pypi/<name>/json) + GitHub orgs valence-labs / datamol-io
notes: >-
  Valence Discovery (now Valence Labs, part of Recursion) ships no public REST API. Its
  developer surface is a suite of first-party open-source Python libraries for
  cheminformatics, molecular ML and quantum datasets, published under the datamol-io and
  valence-labs GitHub organizations (Datamol merged with InVivo AI to form Valence
  Discovery). These are the client libraries listed below.
packages:
  - language: python
    registry: pypi
    name: datamol
    url: https://pypi.org/project/datamol/
    install: pip install datamol
    summary: A python library to work with molecules. Built on top of RDKit.
    source: https://github.com/datamol-io/datamol
    docs: https://docs.datamol.io
    official: true
  - language: python
    registry: pypi
    name: molfeat
    url: https://pypi.org/project/molfeat/
    install: pip install molfeat
    summary: molfeat - the hub for all your molecular featurizers.
    source: https://github.com/datamol-io/molfeat
    docs: https://molfeat-docs.datamol.io/
    official: true
  - language: python
    registry: pypi
    name: graphium
    url: https://pypi.org/project/graphium/
    install: pip install graphium
    summary: 'Graphium: Scaling molecular GNNs to infinity.'
    source: https://github.com/datamol-io/graphium
    docs: https://graphium-docs.datamol.io/
    official: true
  - language: python
    registry: pypi
    name: safe-mol
    url: https://pypi.org/project/safe-mol/
    install: pip install safe-mol
    summary: Implementation of the 'Gotta be SAFE - a new framework for molecular design' paper.
    source: https://github.com/datamol-io/safe
    docs: https://safe-docs.datamol.io/
    official: true
  - language: python
    registry: pypi
    name: openqdc
    url: https://pypi.org/project/openqdc/
    install: pip install openqdc
    summary: ML ready Quantum Mechanical datasets.
    source: https://github.com/valence-labs/openQDC
    docs: https://docs.openqdc.io
    official: true