On 22/01/13 05:40, Greg Landrum wrote:
Hi Paul,
On Mon, Jan 21, 2013 at 4:13 PM, Paul Emsley pems...@mrc-lmb.cam.ac.uk
wrote:
I am making heavy weather of the following problem - and am wondering if I
am missing something (such as a useful RDKit function).
I am working on this beasty (as
If you're just looking for 6 membered rings, you can define a SMARTS that
matches 6 membered rings like this *1~*~*~*~*~*1. You can also use this
approach to identify all rings (at least those within reason). You can use
an expression like this
[*1+string.join([*~]*x,)+*1 for x in range(1,19)]
On Wed, Jan 23, 2013 at 2:47 AM, Patrick Walters wpwalt...@gmail.com wrote:
If you're just looking for 6 membered rings, you can define a SMARTS that
matches 6 membered rings like this *1~*~*~*~*~*1. You can also use this
approach to identify all rings (at least those within reason). You can
do you just have to check if an atom is in a 6-membered ring? If so then
In [8]: m =
Chem.MolFromSmiles('COc1ccc(cc1O[C@H]1C[C@@H]2CC[C@H]1C2)C1CNC(=O)NC1')
In [9]: [a.IsInRingSize(6) for a in m.GetAtoms()]
Out[9]:
[False,
False,
True,
True,
True,
True,
True,
True,
False,
False,
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