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
