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Popular repositories Loading

  1. MILC_IT_UCPH MILC_IT_UCPH Public

    Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen

    Jupyter Notebook 6 2

  2. smi2gcs smi2gcs Public

    Generate CM5 atomic descriptors from SMILES

    Python 4 1

  3. colabtools colabtools Public

    Forked from googlecolab/colabtools

    Python libraries for Google Colaboratory

    Python 1

  4. RegioML RegioML Public

    Forked from jensengroup/RegioML

    RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

    Python 1

  5. CP2K_Editor CP2K_Editor Public

    Forked from avishart/CP2K_Editor

    CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.

    Python

  6. RegioSQM20 RegioSQM20 Public

    Forked from jensengroup/RegioSQM20

    RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.

    Python