Hi, I’m working on an update to iBabel, and was hoping to clear out the tools tab particularly as I’m not sure if some are now supported with OpenBabel 3.0
Looking through the directory of openbabel tools that are installed we have obconformer equiv to obabel --conformer obdistgen (generate rough 3D coordinates) now use obabel --gen3D obenergy equiv to obabel --energy obfit equiv to --obabel --align obfitall not sure what this is? obgen equiv to obabel --gen3D (fastest --ff MMFF94s) obgrep equiv to obabel structure searching obminimize equiv to obabel --minimize (--ff MMFF94s --steps 1000 --sd) obmm apparently this is a this is a 'full featured' MM program but may not be generally useful obprobe (create electrostatic probe grid) obprop (print standard molecular properties), would be more useful if we could get individual properties, e.g. obabel —props <options> (MW LogP TPSA HBA HBD RBC) obrms (Calculate the heavy-atom RMSD between two chemically identical structures) perhaps this should be an obabel option? obrotamer (generate conformer/rotamer coordinates, not minimized) better to use —conformer? obrotate (batch-rotate dihedral angles matching SMARTS patterns) obspectrophore (calculate spectrophore) obsym (detect 3D point group symmetry, only cif files?) sounds like it is to deprecated obtautomer (enumerate tautomer SMILES and canonical tautomer SMILES) obthermo (extract the thermochemistry for a molecule, what file format is needed?) Any insights very welcome, Cheers, Chris _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
