Bugs item #3557898, was opened at 2012-08-15 05:50
Message generated for change (Tracker Item Submitted) made by psxjp
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Category: Pybel
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Hannes (psxjp)
Assigned to: Noel O'Boyle (baoilleach)
Summary: charge wrongly calculated
Initial Comment:
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.
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