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1. scikit-mol scikit-mol Public

   scikit-learn classes for molecular vectorization using RDKit

   Jupyter Notebook 133 20

2. rdeditor rdeditor Public

   Simple RDKit molecule editor GUI using PySide

   Python 137 33

3. Deep-Chemometrics Deep-Chemometrics Public

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

   Jupyter Notebook 72 18

4. molvecgen molvecgen Public

   Molecular vectorization and batch generation

   Jupyter Notebook 51 12

5. SMILES-enumeration SMILES-enumeration Public

   SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

   Python 221 72

6. pdchemchain pdchemchain Public

   Rapid construction of chemical pipelines in interactive notebooks and cli usage

   Python 7