Hi,I have observed something curious about variations in the way OpenBabel assigns Gasteiger charges.
For example, babel -isdf molecule.sdf -omol2 molecule_H.mol2 -hproduces a molecule with an overall charge that is essentially 0. However, the command
babel -isdf molecule.sdf -omol2 molecule_H.mol2 -p 7.4produces a molecule that has an overall charge of -9.0. Both output files have had the same number of hydrogens added. Is this what's supposed to happen?
I have attached the input file for others to test. This seems to happen with both 2.2.3 and 2.3.0,
cheers, Doug _____________________________________________________ Dr. Douglas R. Houston Scientific Programme Coordinator / Research Associate Room 3.23 Institute of Structural and Molecular Biology Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
molecule.sdf
Description: Binary data
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