Pinned

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 82 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