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1. scikit-mol scikit-mol Public

   scikit-learn classes for molecular vectorization using RDKit

   Jupyter Notebook 102 16

2. rdeditor rdeditor Public

   Simple RDKit molecule editor GUI using PySide

   Python 122 32

3. Deep-Chemometrics Deep-Chemometrics Public

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

   Jupyter Notebook 71 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 215 69

6. pdchemchain pdchemchain Public

   Rapid construction of chemical pipelines in interactive notebooks and cli usage

   Python 2