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molssi-seamm / molsystem

Molsystem provides a general class for handling molecular and periodic systems
GNU Lesser General Public License v3.0
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Fixing issue#37: ignoring charge when using SMILES #38

Closed paulsaxe closed 2 years ago

paulsaxe commented 2 years ago

Fixes #37, where creating structures from SMILEs ignores the charges and spin multiplicity

codecov[bot] commented 2 years ago

Codecov Report

Merging #38 (2d3cf7e) into main (f59863b) will increase coverage by 0.15%. The diff coverage is 100.00%.