Hi, the following script reads the attached mol2 file but wrongly outputs 0 for the charge. Openbabel is version 2.3.
import pybel
mol = pybel.readfile('mol2', 'amm.mol2').next()
print mol.charge
I think it should be obvious from the N.4 Sybyl atom type that there
must be a charge. The sum of charges in the mol2 file also adds up to
+1.
Is there a way to force recalculation of charges?
Thanks,
Hannes.
--
Scanned by iCritical.
amm.mol2
Description: Binary data
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