Re: [Rdkit-discuss] MolToSmiles

[Andrew D. <da...@da...>]

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...@da...