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Fixed a bug that C.ar was converted to C3 when reading mol2 files #2558

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@gfzhou gfzhou commented Jan 16, 2023

atom->GetType() was called before mol.SetAtomTypesPerceived() and it would cause the atomtyper to reassign all the atom types in the molecule. This retyping process would incorrectly reassign C.ar to C3.

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