Ah, ok, that's what I suspected you were doing.
You probably want to construct the input reaction (not the categorization
filter) from SMILES:
In [18]: rxn =
rdChemReactions.ReactionFromSmarts('Nc1nc(Cl)c2[nH]cnc2n1.OCC1C1>>Nc1nc(OCC2C2)c2[nH]cnc2n1',useSmiles=True)
And you definitely
Hi James,
Sorry for the slow reply, this one got lost in the rush around the UGM.
I'm not able to reproduce the error you show below with the commands you
sent. Did you do something else in between or is that the error really
coming after input [6]?
As for the larger question: are you looking to
Looking into this further, I've decided to use the Python option again, as
this seems to have more functions.
I run the current example, where rxn is the original example, and qrxn is
the 'query' for categorisation:
In [2]: import rdkit
In [3]: from rdkit import Chem
In [4]: from rdkit.Chem
Hi,
I'm trying to replicate the Schneider categorisations with a local set of
reactions that I have stored in SMILES. I currently have the categorisation
filters as Reaction SMARTS, and I was hoping to do a standard substructure
comparison between the SMARTS and the SMILES, but can't seem to do
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