Here you go: https://openbabel.org/docs/dev/FileFormats/Overview.html
On 18 May 2017 at 09:22, Jan Halborg Jensen <jhjen...@chem.ku.dk> wrote: > Hi all > > Can anyone tell me how to use the -3 keyword to get MM3 atom types? > https://openbabel.org/docs/dev/FileFormats/Tinker_XYZ_format.html > > For example > > babel -isdf aceticacid.sdf -otxyz aceticacidmm3.txyz -3 > babel -isdf aceticacid.sdf -otxyz -3 aceticacidmm3.txyz > > doesn’t seem to work, i.e. it gives me mm2 atom types. For example the last > atom type in txyz should be 24 as far as I can see. > > I generated aceticacid.sdf by > > obabel -:'CC(=O)O' -osdf --Gen3D > aceticacid.sdf > > Best regards, Jan > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > Jan H. Jensen Professor > Department of Chemistry jhjen...@chem.ku.dk > University of Copenhagen Phone: +45 51 82 69 85 > Universitetsparken 5 FAX: +45 35 32 02 14 > 2100 Copenhagen Denmark > Twitter: @janhjensen > http://molecularmodelingbasics.blogspot.com > http://proteinsandwavefunctions.blogspot.com/ > http://compchemhighlights.org: A new kind of chemistry journal > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
