Re: [Open Babel] Atom numbering unification

Thank you Tim, works fine now. Best regards, Dmitry. On 09/24/2010 04:58 PM, Tim Vandermeersch wrote: > 2010/9/24 Dmitry Osolodkin : >> On 09/24/2010 04:08 PM, Tim Vandermeersch wrote: >>>>> babel --canonical somefile.mol2 somefile_can.mol2 >>>> >>>&

Re: [Open Babel] Atom numbering unification

Could not parse line in phmodel table from phmodel.txt == *** Open Babel Audit Log in AssignPartialCharges Ran OpenBabel::AssignPartialCharges 1 molecule converted 1 info messages 17 audit log messages -- Dmitry Osolodkin Researcher Group of Computational Molecular Design Department of Chemi

Re: [Open Babel] Atom numbering unification

nput files. Using the latest development version or stable 2.2.3 -- no difference. Dmitry. -- Dmitry Osolodkin Researcher Group of Computational Molecular Design Department of Chemistry Moscow State University Moscow 119991 Russia e-mail: dmitr...@qsar.chem.msu.ru Phone: +7-495-9393557 Fa

[Open Babel] Atom numbering unification

. canonical? Or one of them can be used as a template? Manual correction is hardly acceptable because I have a series of complexes, not one. I also don't need translation or rotation of the molecules, just compute RMSD between the given positions. Thanks in advance, Dmitry Osolodkin -- D