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Work around for loading qcmol with explicit valance of 4 for N #37

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@ChayaSt ChayaSt commented Nov 27, 2019

Description

When loading a qcschema molecule with N that has an explicit valence of 4, rdkit will fail unless the formal charge is changed for the offending N.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Capture the error and manually fix formal charge on offending atom
  • Test this fix

Status

  • Ready to go

@ChayaSt ChayaSt changed the title Work around for loading qsmol with explicit valance of 4 for N Work around for loading qcmol with explicit valance of 4 for N Nov 27, 2019
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