Hi, I am using the babel -ismi inputfile.smi -osdf --gen3d output_3d_sdf.sdf
Or the OBGUI with just " output 3D coodinates" checked , to generate 3d structures from a smiles string. What is the procedure used in openbabel to generate the 3d structure from smiles string. Does it use the UFF forcefield and give a minimum energy conformation? Sorry I couldn't find anything on the wiki or via google that explained what goes on ( at least at a newbie cheminformatics level) under the hood. Thanks Hari ------------------------------------------------------------------------------ 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
