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@CDDLeiden

Computational Drug Discovery Leiden

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  1. DrugEx DrugEx Public

    De Novo Drug Design with RNNs and Transformers

    Jupyter Notebook 119 16

  2. PCMol PCMol Public

    Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

    Jupyter Notebook 57 6

  3. QSPRpred QSPRpred Public

    A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

    Jupyter Notebook 54 7

  4. Papyrus-scripts Papyrus-scripts Public

    Forked from OlivierBeq/Papyrus-scripts

    Jupyter Notebook 15 2

  5. kinase-modelling kinase-modelling Public

    Forked from sohviluukkonen/kinase-modelling

    Jupyter Notebook 3

  6. gbmt-splits gbmt-splits Public

    Forked from sohviluukkonen/gbmt-splits

    A tool to create well-balanced data splits for multi-task learning

    Python 2 1

Repositories

Showing 10 of 25 repositories
  • DrugEx Public

    De Novo Drug Design with RNNs and Transformers

    CDDLeiden/DrugEx’s past year of commit activity
    Jupyter Notebook 119 MIT 16 2 0 Updated Dec 2, 2024
  • PCMol Public

    Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

    CDDLeiden/PCMol’s past year of commit activity
    Jupyter Notebook 57 MIT 6 1 0 Updated Nov 19, 2024
  • mol_weld Public Forked from LindeSchoenmaker/mol_weld

    RDKit implementation to weld molecules with different R-groups

    CDDLeiden/mol_weld’s past year of commit activity
    Python 0 1 0 0 Updated Oct 29, 2024
  • IMERGE-FEP Public Forked from LindeSchoenmaker/IMERGE-FEP

    To enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.

    CDDLeiden/IMERGE-FEP’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Oct 22, 2024
  • QSPRpred Public

    A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

    CDDLeiden/QSPRpred’s past year of commit activity
    Jupyter Notebook 54 MIT 7 2 0 Updated Oct 2, 2024
  • qsp-bench Public

    Example repository for benchmarking of QSAR models with QSPRpred.

    CDDLeiden/qsp-bench’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 3, 2024
  • AssayCTX Public Forked from LindeSchoenmaker/AssayCTX
    CDDLeiden/AssayCTX’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Aug 8, 2024
  • chembl_variants Public
    CDDLeiden/chembl_variants’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Jul 31, 2024
  • BOO-2024 Public Forked from CDDLeiden/BOO-2023

    A collection of introductory materials for BOO students of 2024

    CDDLeiden/BOO-2024’s past year of commit activity
    0 1 0 0 Updated Jun 10, 2024
  • gbmt-splits Public Forked from sohviluukkonen/gbmt-splits

    A tool to create well-balanced data splits for multi-task learning

    CDDLeiden/gbmt-splits’s past year of commit activity
    Python 2 GPL-3.0 3 0 0 Updated Jun 4, 2024
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