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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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canonical smiles string with rdkit plus unit testing #396

Closed dr-marsmm closed 1 year ago

dr-marsmm commented 1 year ago

Description

QCEngine can now generate canonical smiles string (with stereochemistry) using RDKit

Changelog description

canonical smiles string with rdkit plus unit testing

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #396 (2379c66) into master (1887e71) will increase coverage by 0.05%. The diff coverage is 92.72%.

Additional details and impacted files