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Bugfix: error with charge and multiplicity
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@seamm seamm released this 27 Nov 20:42
· 11 commits to main since this release
2024.11.27
89a1c8b
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  • The charge and multiplicity of the system were not correctly set when creating a system from a SMILES string using RDKit. More generally, the charge and multiplicity were not correctly set from an RDKit molecule unless explicitly given in the properties.
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