On Thu, Mar 1, 2012 at 6:15 AM, JP <[email protected]> wrote:
> Lovely, looks good.
>
> Can you please make sure to include the struct/query/match examples in these
> emails in the documentation of GetSubstructMatch/es (for the case where the
> query is a SMILES mol) ? They are really clear and helpful.
Yeah, it will go in the docs. Maybe not in the API documentation
(since it's pretty verbose), but certainly in the "RDKit Book".
> PS and while you are there can you perhaps expand a bit on - uniquify
> "(optional) determines whether or not the matches are uniquified.". This
> cyclic definition doesn't do a lot for the reader.
A bit of play in the python interpreter should make it clear:
In [4]: m = Chem.MolFromSmiles('c1ccccc1')
In [5]: m.GetSubstructMatches(Chem.MolFromSmiles('c1ccccc1'))
Out[5]: ((0, 1, 2, 3, 4, 5),)
In [6]: m.GetSubstructMatches(Chem.MolFromSmiles('c1ccccc1'),uniquify=False)
Out[6]:
((0, 1, 2, 3, 4, 5),
(0, 5, 4, 3, 2, 1),
(1, 0, 5, 4, 3, 2),
(1, 2, 3, 4, 5, 0),
(2, 1, 0, 5, 4, 3),
(2, 3, 4, 5, 0, 1),
(3, 2, 1, 0, 5, 4),
(3, 4, 5, 0, 1, 2),
(4, 3, 2, 1, 0, 5),
(4, 5, 0, 1, 2, 3),
(5, 0, 1, 2, 3, 4),
(5, 4, 3, 2, 1, 0))
Having said that, patches are always welcome. :-)
-greg
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