How do you set a property (e.g. energy) for each conformer (instead of per molecule) ?
What I am looking for is SetProp( (Mol)self, confId, (str)key, (str)val [, (bool)computed=False]) I want to write these values in an .sdf file. Thanks JP ------------------------------------------------------------------------------ What Every C/C++ and Fortran developer Should Know! Read this article and learn how Intel has extended the reach of its next-generation tools to help Windows* and Linux* C/C++ and Fortran developers boost performance applications - including clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
