One version I came up with is, assuming "query" is a Smarts-derived
molecule that you want to ensure occurs once and only once in any single
fragment in a set of molecules:
def hasMultiSubstructPerFrag(mol, query):
"""
Determines whether mol has more than one match to query in a single
cov
Thanks Ivan -- very helpful.
Is there any consensus on idioms for identifying multiple moieties in the
same fragment? Do I have to use len(mol.GetSubstructMatches(patt)) > 1 as
some kind of selector and then do some kind of graph traversal routine to
see if any of the matches are covalently conne
Hi Curt,
According to
https://www.rdkit.org/docs/RDKit_Book.html#smarts-support-and-extensions ,
it's not supported:
Here’s the (hopefully complete) list of SMARTS features that are *not*
> supported:
>
>- Non-tetrahedral chiral classes
>
>
>- the @? operator
>
>
>- explicit atomic m
Hi rdkit fiends!
The [Daylight SMARTS example page](
https://daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
gives several examples for "multiple group" smarts, including these strings:
([Cl!$(Cl~c)].[c!$(c~Cl)])
([Cl]).([c])
([Cl].[c])
[NX3;H2,H1;!$(NC=O)].[NX3;H2,H1;!$(NC=
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