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fix charge handling in make sample molecule
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rmgpy/molecule/group.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2837,7 +2837,7 @@ def make_sample_molecule(self):
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'S0sc', 'S2sc', 'S2dc', 'S2tc', 'S4sc', 'S4dc', 'S4tdc', 'S6sc', 'S6dc', 'S6tdc']
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if group_atom.atomtype[0] in [ATOMTYPES[x] for x in positive_charged] and atom.charge > 0:
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pass
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elif atom.charge in group_atom.charge:
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elif atom.charge in group_atom.atomtype[0].charge:
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# declared charge in original group is same as new charge
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pass
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else:

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