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Achievement: StarstruckAchievement: Arctic Code Vault Contributor

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  1. scaffold_hopping_whales scaffold_hopping_whales Public

    Code to perform scaffold hopping and virtual screening using WHALES descriptors.

    Jupyter Notebook 31 17

  2. BIMODAL BIMODAL Public

    Forked from ETHmodlab/BIMODAL

    Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).

    Python

  3. whales_descriptors whales_descriptors Public

    python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

    Python 26 15

  4. virtual_libraries virtual_libraries Public

    Forked from ETHmodlab/virtual_libraries

    This is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».

    Python