Open Babel 2.3.90 -- Mar 19 2012 2012/10/4 Fredrik Wallner <fred...@wallner.nu>: > Hi, > > What version of Open Babel are you using? > > Kind regards, > Fredrik > > 4 okt 2012 kl. 12:32 skrev Андрей Гончар <gontc...@gmail.com>: > >> Hi, >> >> I'm trying to execute your command, byt this is what I got: >> >> ============================== >> *** Open Babel Error in GetValues >> rmsd not recognized as a property or a descriptor >> >> >> 2012/10/4 Fredrik Wallner <fred...@wallner.nu>: >>> Hi, >>> >>> You can get the RMSD between two conformers through the command: >>> obabel structure1.xxx structure2.yyy -osmi --align --append rmsd >>> or if they are in the same file: >>> obabel conformers.sdf -osmi --align --append rmsd >>> >>> Kind regards, >>> Fredrik >>> >>> 2 okt 2012 kl. 17:30 skrev scott_m <js...@cam.ac.uk>: >>> >>> Hi all, >>> >>> Does babel have any conformer comparison function like the molecular overlay >>> that can be done in Mercury? I'm looking to get a quantitative measure of >>> the similarity of two conformers. >>> >>> Cheers, >>> >>> Scott >>> >>> >>> >>> -- >>> View this message in context: >>> http://forums.openbabel.org/Compare-3D-strucuture-of-molecules-tp4655501.html >>> Sent from the General discussion mailing list archive at Nabble.com. >>> >>> ------------------------------------------------------------------------------ >>> Don't let slow site performance ruin your business. Deploy New Relic APM >>> Deploy New Relic app performance management and know exactly >>> what is happening inside your Ruby, Python, PHP, Java, and .NET app >>> Try New Relic at no cost today and get our sweet Data Nerd shirt too! >>> http://p.sf.net/sfu/newrelic-dev2dev >>> _______________________________________________ >>> OpenBabel-discuss mailing list >>> OpenBabel-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >>> >>> >>> >>> ------------------------------------------------------------------------------ >>> Don't let slow site performance ruin your business. Deploy New Relic APM >>> Deploy New Relic app performance management and know exactly >>> what is happening inside your Ruby, Python, PHP, Java, and .NET app >>> Try New Relic at no cost today and get our sweet Data Nerd shirt too! >>> http://p.sf.net/sfu/newrelic-dev2dev >>> _______________________________________________ >>> OpenBabel-discuss mailing list >>> OpenBabel-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >>> >> >> >> >> -- >> >> Андрей Гончар >> >> ------------------------------------------------------------------------------ >> Don't let slow site performance ruin your business. Deploy New Relic APM >> Deploy New Relic app performance management and know exactly >> what is happening inside your Ruby, Python, PHP, Java, and .NET app >> Try New Relic at no cost today and get our sweet Data Nerd shirt too! >> http://p.sf.net/sfu/newrelic-dev2dev >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
-- Андрей Гончар ------------------------------------------------------------------------------ Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
