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1. scikit-mol scikit-mol Public

   scikit-learn classes for molecular vectorization using RDKit

   Python 162 21

2. rdeditor rdeditor Public

   Simple RDKit molecule editor GUI using PySide

   Python 144 32

3. SMILES-enumeration SMILES-enumeration Public

   SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

   Python 229 73

4. pdchemchain pdchemchain Public

   Rapid construction of chemical pipelines in interactive notebooks and cli usage

   Python 8

5. pICalculax pICalculax Public

   Isoelectric point (pI) predictor for chemically modified peptides and proteins.

   Python 7 3

6. RandomNets RandomNets Public

   Jupyter Notebook 4