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Laboratoire-de-Chemoinformatique

Chemoinformatics Laboratory

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  1. Synt-On Synt-On Public

    Open-source tool for synthons-based library design.

    Python 68 23

  2. Reaction_Data_Cleaning Reaction_Data_Cleaning Public

    Chemical reaction data cleaning

    Python 30 9

  3. hyfactor hyfactor Public

    Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".

    Python 17 8

  4. RDTool RDTool Public

    Optimized version of the Reaction Decoder Tool (RDTool)

    Java 16 2

  5. SynPlanner SynPlanner Public

    Computer-aided synthesis planning

    Jupyter Notebook 11 3

  6. VQGAE VQGAE Public

    Official code for the publication "Construction of order-independent molecular fragments space with vector quantised graph autoencoder".

    Python 9

Repositories

Showing 10 of 16 repositories
  • SynPlanner Public

    Computer-aided synthesis planning

    Laboratoire-de-Chemoinformatique/SynPlanner’s past year of commit activity
    Jupyter Notebook 11 MIT 3 1 0 Updated Oct 23, 2024
  • moodle-qtype_molsimilarity Public
    Laboratoire-de-Chemoinformatique/moodle-qtype_molsimilarity’s past year of commit activity
    JavaScript 5 1 5 0 Updated Oct 9, 2024
  • moodle-qtype_reacsimilarity Public
    Laboratoire-de-Chemoinformatique/moodle-qtype_reacsimilarity’s past year of commit activity
    JavaScript 0 GPL-3.0 1 0 0 Updated Oct 9, 2024
  • moodle-tiny_molstructure Public
    Laboratoire-de-Chemoinformatique/moodle-tiny_molstructure’s past year of commit activity
    JavaScript 0 1 3 0 Updated Oct 7, 2024
  • CoLiNN Public
    Laboratoire-de-Chemoinformatique/CoLiNN’s past year of commit activity
    Python 2 MIT 3 1 0 Updated Jul 9, 2024
  • GTM_WAE Public
    Laboratoire-de-Chemoinformatique/GTM_WAE’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Jun 5, 2024
  • moodle-atto_molstructure Public
    Laboratoire-de-Chemoinformatique/moodle-atto_molstructure’s past year of commit activity
    JavaScript 1 0 0 0 Updated Mar 19, 2024
  • 3D-MIL-QSSR Public

    Multi-instance ML for catalyst enantioselectivity prediction

    Laboratoire-de-Chemoinformatique/3D-MIL-QSSR’s past year of commit activity
    Python 1 MIT 2 0 0 Updated Nov 9, 2023
  • VQGAE Public

    Official code for the publication "Construction of order-independent molecular fragments space with vector quantised graph autoencoder".

    Laboratoire-de-Chemoinformatique/VQGAE’s past year of commit activity
    Python 9 MIT 0 0 0 Updated Oct 10, 2023
  • Synt-On Public

    Open-source tool for synthons-based library design.

    Laboratoire-de-Chemoinformatique/Synt-On’s past year of commit activity
    Python 68 BSD-3-Clause 23 7 3 Updated Jun 20, 2023
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