Hi, Can anyone tell if if there's a way to get OpenBabel to output explicit hydrogens in smiles strings?
I'm trying to define a hydroxymate group, which has a hydroxyl group, but the smiles I'm getting from OB at the moment doesn't seem to differentiate between a hydroxyl and an ether, i.e. it gives ONC=O when I need [OH]NC=O. I thought using -h might do it but no luck. Regards, Doug _____________________________________________________ Dr. Douglas R. Houston Scientific Programme Coordinator / Research Associate Room 3.23 Institute of Structural and Molecular Biology Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
