Popular repositories Loading

1. SMiPoly SMiPoly Public

   rule-based virtual polymer library generator

   Jupyter Notebook 53 10

2. rxnfit rxnfit Public

   Set up and solve reaction kinetics equations based on reaction formulas.

   Python 1

3. smipoly-feedstock smipoly-feedstock Public

   Forked from conda-forge/smipoly-feedstock

   A conda-smithy repository for smipoly.

4. markushmarts markushmarts Public

   A python library to generate SMARTS description from Markush structure

   Jupyter Notebook

5. mol-aspect mol-aspect Public

   This module provides functions and a class to extract heavy atom coordinates from .xyz, mol and .sdf files and to calculate the aspect ratio of molecules using PCA.

   Python