Hi list,
I've searched far and wide for an answer to this; I apologize if the answer is
obvious...
I can use rdFMCS
(http://www.rdkit.org/Python_Docs/rdkit.Chem.rdFMCS-module.html) to find the
maximum common substructure of a set of molecules... But how do I find the
difference(s) between two (or more) molecules?
I work with lipids a lot, so for example, the difference between palmitoic acid
(C16:0) and stearic acid (C18:0) is SMILES 'CC'. I would like RDkit to tell me
just that, as well as tell me where on the maximum common substructure (which
in this example is palmitoic acid) to add the 'CC' to get stearic acid - i.e.
on the terminus of the fatty chain.
Any ideas?
The example above is just the first step. After that comes identifying and
locating double bonds in the fatty chains... And then jump to phospholipids,
with two fatty chains and a head group... :)
Med venlig hilsen
Jens Kristian Munk
Kemiker, Cand. Scient., Ph.D.
Telefon: 3862 0398
Mobil: 5142 3483
E-mail: jens.kristian.m...@regionh.dk<mailto:jens.kristian.m...@regionh.dk>
Klinisk Biokemisk afdeling
Amager og Hvidovre hospital
Kettegård Allé 30
2650 Hvidovre
Web: www.regionh.dk<http://www.regionh.dk/>
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