/tools/SMILES
SMILES
ottohahn/SMILES
6 stars1 forksPythonAdded February 4, 2026
summary
The SMILES repository offers a simple validator and parser for SMILES codes, which are essential for representing molecular structures. It aims to create bond and connectivity matrices and generate xyz files for quantum chemistry applications.
description
A simple SMILES validator and parser using pyparsing
topics
cheminformaticschemistryparsingsmilespython
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