charge wrongly calculated

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charge wrongly calculated

Hannes Loeffler

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

Is there a way to force recalculation of charges?

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amm.mol2 (772 bytes) Download Attachment