Dear all, I have a general question. Is it possible to adjust a total moleculare charge to a xyz-file and convert it correctly into a svg-format?
E.g. if I want to convert 1-methyl-pyridine I get a non-aromatic ring with a carbon radical. This would be correct if the moleculare should be neutral. But when I could set the total charge to +1 I would expect a aromatic, non-radical pyridinium cation. If this is not possible for a xyz-file, do I have an alternative to create a svg-format from a format which only hold topological informations. All hydrogens are known. Thank you for any help you can provide. Best regards, Bernd -- Dr Bernd Doser Scientific Software Developer Avant-garde Materials Simulation Merzhauser Strasse 177 79100 Freiburg im Breisgau, Germany Phone: +49 761 479984-23 Homepage: http://www.avmatsim.de ------------------------------------------------------------------------------ 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
