Sorry for posting this twice. This was already answered on 04/10/12. -----Original Message----- From: chjjmp [mailto:pra...@ccdc.cam.ac.uk] Sent: 04 October 2012 12:04 To: openbabel-discuss@lists.sourceforge.net Subject: [Open Babel] Splitting multimol2 file with OpenBabel without changing bond types?
Hi, I am using OpenBabel to split a multimol2 file into separate mol2 files (i.e. one mol2 file per compound). I use the following command: babel my_ligands.mol2 ligandPart.mol2 -m such that each single ligand mol2 file will be called ligandPart1.mol2, ligandPart2.mol2, etc The issue is that for some compounds, I have noticed that some bond types have been changed in the process, particularly aromatic bonds appearing where there should not be any. Is there another option to add to the command above that would tell OpenBabel not to modify the bond types? Thank you in advance for any help! Juliette -- View this message in context: http://forums.openbabel.org/Splitting-multimol2-file-with-OpenBabel-without-changing-bond-types-tp4655508.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 LEGAL NOTICE Unless expressly stated otherwise, information contained in this message is confidential. If this message is not intended for you, please inform postmas...@ccdc.cam.ac.uk and delete the message. The Cambridge Crystallographic Data Centre is a company Limited by Guarantee and a Registered Charity. Registered in England No. 2155347 Registered Charity No. 800579 Registered office 12 Union Road, Cambridge CB2 1EZ. ------------------------------------------------------------------------------ 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
