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A tool to generate Coulomb matrices from molecules formatted in SMILES.

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generate.py		generate.py

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coulomb-matrix

A tool to generate Coulomb matrices from molecules formatted in SMILES.

Dependencies

This program requires numpy, pandas, rdkit, and pybel (Open Babel).

http://rdkit.org/

http://openbabel.org/

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A tool to generate Coulomb matrices from molecules formatted in SMILES.

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Python 100.0%