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  1. scikit-mol scikit-mol Public

    scikit-learn classes for molecular vectorization using RDKit

    Jupyter Notebook 77 13

  2. rdeditor rdeditor Public

    Simple RDKit molecule editor GUI using PySide

    Python 81 22

  3. Deep-Chemometrics Deep-Chemometrics Public

    Using deep learning approaches and convolutional neural networks (CNN) for spectroscopical data (deep chemometrics)

    Jupyter Notebook 70 18

  4. molvecgen molvecgen Public

    Molecular vectorization and batch generation

    Jupyter Notebook 47 12

  5. SMILES-enumeration SMILES-enumeration Public

    SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

    Python 196 67

  6. DeepIEP DeepIEP Public

    DeepIEP: Isoelectric Point (IEP/pI) of peptides using Recurrent Neural Networks (RNNs)

    Python 1 1