Then I guess Greg’s solution is the better suited one since you don’t have to
specify a list of isotopes (assuming that your input compounds will not have
things like 12C specified). Minor modification:
In [23]: q = rdqueries.IsotopeGreaterQueryAtom(1)
In [24]: atomNums = [1,6,7,8,15,16]
In [25]: [x.GetIdx() for x in
Chem.MolFromSmiles('CCC[13CH3]').GetAtomsMatchingQuery(q) if x.GetAtomicNum()
in atomNums]
Out[25]: [3]
In [26]: [x.GetIdx() for x in
Chem.MolFromSmiles('CCC[19F]').GetAtomsMatchingQuery(q) if x.GetAtomicNum() in
atomNums]
Out[26]: []
From: Milinda Samaraweera <milindaatw...@gmail.com>
Date: Wednesday 18 January 2017 at 23:01
To: Bob Funchess <bfunch...@kelaroo.com>
Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>, Greg Landrum
<greg.land...@gmail.com>
Subject: Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit
Hi Bob,
I am trying to filter out any compound that does not have the most stable
isotopic form; (anything other than: 12C,1H,14N,16O, 31P, 32S) or to contain
only MonoIsotopic compounds.
Thanks,
Milinda
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