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    8 repositories

    • graphium

      Public
      Graphium: Scaling molecular GNNs to infinity.
      Python
      •
      Apache License 2.0
      •12•203•8•2•Updated Nov 9, 2024Nov 9, 2024

    • safe

      Public
      A single model for all your molecular design tasks
      Python
      •
      Apache License 2.0
      •8•86•2•2•Updated Sep 20, 2024Sep 20, 2024

    • molfeat

      Public
      molfeat - the hub for all your molecular featurizers
      Python
      •
      Apache License 2.0
      •19•188•9•0•Updated Sep 12, 2024Sep 12, 2024

    • splito

      Public
      Machine Learning dataset splitting for life sciences.
      Python
      •
      Apache License 2.0
      •2•24•6•0•Updated Jul 3, 2024Jul 3, 2024

    • medchem

      Public
      Molecular filtering for drug discovery.
      Python
      •
      Apache License 2.0
      •5•53•2•1•Updated Jun 27, 2024Jun 27, 2024

    • datamol

      Public
      Molecular Processing Made Easy.
      cheminformaticsmoleculedrug-discoveryrdkitdrug-designmoleculesmedicinal-chemistrypython
      Python
      •
      Apache License 2.0
      •51•467•8•0•Updated Jun 10, 2024Jun 10, 2024

    • .github

      Public
      0•0•0•0•Updated Nov 3, 2023Nov 3, 2023

    • molfeat-padel

      Public template
      A molfeat plugin that adds support for PaDEL descriptors
      Python
      •
      Apache License 2.0
      •1•7•0•0•Updated Apr 10, 2023Apr 10, 2023