I agree with Andrew's suggestion. The optional list argument defaulting to None
exactly how I would solve it and fits (I think) with at least most of the RDKit.
-greg
On Mon, Dec 19, 2016 at 9:14 PM +0100, "Brian Kelley" <fustiga...@gmail.com>
wrote:
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 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
>
>
>
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