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@datamol-io

datamol.io

molecular modeling made easy
README.md

datamol.io - Molecular modeling made easy

datamol.io is an open-source toolkit and ecosystem that simplifies molecular processing and featurization workflows for ML scientists in drug discovery.

Learn more at https://datamol.io/.

The datamol.io Ecosystem

  • Datamol - Molecular Processing Made Easy.
  • Molfeat - The hub for all your molecular featurizers.
  • Graphium - Scaling molecular GNNs to infinity.
  • Medchem - Molecular filtering for drug discovery.
  • SAFE - A single model for all your molecular design tasks.
  • Splito - Machine Learning dataset splitting for life sciences.

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  1. datamol datamol Public

    Molecular Processing Made Easy.

    Python 552 65

  2. safe safe Public

    A single model for all your molecular design tasks

    Python 188 22

  3. molfeat molfeat Public

    molfeat - the hub for all your molecular featurizers

    Python 232 31

  4. graphium graphium Public

    Graphium: Scaling molecular GNNs to infinity.

    Python 246 16

  5. medchem medchem Public

    Molecular filtering for drug discovery.

    Python 78 9

  6. splito splito Public

    Machine Learning dataset splitting for life sciences.

    Python 38 2

Repositories

Showing 8 of 8 repositories
  • medchem Public

    Molecular filtering for drug discovery.

    datamol-io/medchem's past year of commit activity
    Python 78 Apache-2.0 9 0 1 Updated Oct 1, 2026
  • molfeat Public

    molfeat - the hub for all your molecular featurizers

    datamol-io/molfeat's past year of commit activity
    Python 232 Apache-2.0 31 8 1 Updated Oct 1, 2026
  • safe Public

    A single model for all your molecular design tasks

    datamol-io/safe's past year of commit activity
    Python 188 Apache-2.0 22 2 1 Updated Sep 9, 2026
  • datamol Public

    Molecular Processing Made Easy.

    datamol-io/datamol's past year of commit activity
    Python 552 Apache-2.0 65 3 0 Updated Sep 9, 2026
  • graphium Public

    Graphium: Scaling molecular GNNs to infinity.

    datamol-io/graphium's past year of commit activity
    Python 246 Apache-2.0 16 12 1 Updated May 6, 2025
  • splito Public

    Machine Learning dataset splitting for life sciences.

    datamol-io/splito's past year of commit activity
    Python 38 Apache-2.0 2 6 0 Updated Jul 3, 2024
  • .github Public
    datamol-io/.github's past year of commit activity
    0 0 0 0 Updated Nov 3, 2023
  • molfeat-padel Public template

    A molfeat plugin that adds support for PaDEL descriptors

    datamol-io/molfeat-padel's past year of commit activity
    Python 8 Apache-2.0 1 0 0 Updated Apr 10, 2023

Top languages

Python

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