I am using RDKit 2010_12_1, in particular the database cartridge - but I am
quite positive this is an RDkit core problem.
Now - I am trying a substructure search (using '@>' operator on the RDkit
molecule table) using smiles [H]N([H])C(=O)C(=O)C (so two explicit hydrogens
on the N which is bound to a C with double bond to O) the following
molecule is returned:
I have the following smiles string:
O=C(C(=O)N1CC[NH2+]CC1)c1ccc(cc1C)C
Which RDKit::mol object
Cc1ccc(C(C(N2CC[NH2+]CC2)=O)=O)c(C)c1
But it shouldn't ! (No ?)
Any help will be as usual - much appreciated.
Cheers
JP
scopius=# select rdkit_version();
rdkit_version
---------------
0.20.0
(1 row)
--
Jean-Paul Ebejer
Early Stage Researcher
InhibOx Ltd
Pembroke House
36-37 Pembroke Street
Oxford
OX1 1BP
UK
(+44 / 0) 1865 262 034
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