I'm happy to do that as long as there is a consensus. We could also expose the properties in non-string form, but that is a bit harder to do.
GetPropsAsDict does this, but has the overhead that it does a conversion for everything, not just the thing you want. It does handle the underlying type correctly though which is convenient. ---- Brian Kelley > On Dec 19, 2016, at 2:59 PM, Andrew Dalke <da...@dalkescientific.com> wrote: > >> On Dec 19, 2016, at 6:22 PM, Brian Kelley wrote: >> I had thought about making a CanonicalAtomOrder function that does this as >> well, or perhaps making a MolToSmiles variant. > > I learned about this function from Noel's blog post at > https://nextmovesoftware.com/blog/2013/07/01/accessing-smiles-atom-order/ , > which uses the C++ API. > > I would like a variant more along those lines, like: > > MolToSmiles(mol, isomericSmiles=None, .... allHsExplicit=False, > atomOrder=None) > > where if I pass in: > > atomOrder = [] > MolToSmiles(mol, atomOrder=atomOrder) > > then I get the list of indices in atomOrder, rather than a per-molecule > property. > > atomOrder=None can do the existing behavior. > > > Cheers, > > > Andrew > da...@dalkescientific.com > > > > ------------------------------------------------------------------------------ > Developer Access Program for Intel Xeon Phi Processors > Access to Intel Xeon Phi processor-based developer platforms. > With one year of Intel Parallel Studio XE. > Training and support from Colfax. > Order your platform today.http://sdm.link/intel > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today.http://sdm.link/intel _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
