Hi all, Just wondering if anyone got a chance to test this molecule? I want to make sure it's not just my installation ...
cheers, Doug Quoting Douglas Houston <[email protected]>: > 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 -h > > produces a molecule with an overall charge that is essentially 0. > However, the command > > babel -isdf molecule.sdf -omol2 molecule_H.mol2 -p 7.4 > > produces 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. > > _____________________________________________________ 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. ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
