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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 440 46

  2. safe safe Public

    A single model for all your molecular design tasks

    Python 64 6

  3. molfeat molfeat Public

    molfeat - the hub for all your molecular featurizers

    Python 169 16

  4. graphium graphium Public

    Graphium: Scaling molecular GNNs to infinity.

    Python 179 13

  5. medchem medchem Public

    Molecular filtering for drug discovery.

    Python 46 3

  6. splito splito Public

    Machine Learning dataset splitting for life sciences.

    Python 20 2

Repositories

Showing 8 of 8 repositories
  • molfeat Public

    molfeat - the hub for all your molecular featurizers

    datamol-io/molfeat’s past year of commit activity
    Python 169 Apache-2.0 16 7 2 Updated Jul 5, 2024
  • splito Public

    Machine Learning dataset splitting for life sciences.

    datamol-io/splito’s past year of commit activity
    Python 20 Apache-2.0 2 6 0 Updated Jul 3, 2024
  • graphium Public

    Graphium: Scaling molecular GNNs to infinity.

    datamol-io/graphium’s past year of commit activity
    Python 179 Apache-2.0 13 9 6 Updated Jul 2, 2024
  • medchem Public

    Molecular filtering for drug discovery.

    datamol-io/medchem’s past year of commit activity
    Python 46 Apache-2.0 3 2 1 Updated Jun 27, 2024
  • datamol Public

    Molecular Processing Made Easy.

    datamol-io/datamol’s past year of commit activity
    Python 440 Apache-2.0 46 5 0 Updated Jun 10, 2024
  • safe Public

    A single model for all your molecular design tasks

    datamol-io/safe’s past year of commit activity
    Python 64 Apache-2.0 6 2 2 Updated May 23, 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 7 Apache-2.0 1 0 0 Updated Apr 10, 2023

Top languages

Python

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