charge wrongly calculated

Previous Topic Next Topic
 
classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view
|

charge wrongly calculated

Hannes Loeffler
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.

------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
OpenBabel-scripting mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-scripting

amm.mol2 (772 bytes) Download Attachment