Hi,
Just noticed this bug in the reaction functionality. I want to apply the
following transform:
[*:1]c1ccc([*:2])o1>>[*:1]c1ccc([*:2])cc1
To the following reactant:
Cc1ccc(CC)o1
Code:
In [1]: from rdkit import Chem
In [2]: from rdkit.Chem import AllChem
In [3]: rxn =
AllChem.ReactionFromSmarts('[*:1]c1ccc([*:2])o1>>[*:1]c1ccc([*:2])cc1')
In [4]: ps = rxn.RunReactants( (Chem.MolFromSmiles('Cc1ccc(CC)o1')) )
---------------------------------------------------------------------------
ArgumentError Traceback (most recent call last)
<ipython-input-4-6b04a2899e4e> in <module>()
----> 1 ps = rxn.RunReactants( (Chem.MolFromSmiles('Cc1ccc(CC)o1')) )
ArgumentError: Python argument types in
ChemicalReaction.RunReactants(ChemicalReaction, Mol)
did not match C++ signature:
RunReactants(RDKit::ChemicalReaction*, boost::python::list)
RunReactants(RDKit::ChemicalReaction*, boost::python::tuple)
It appears that the RunReactants function expects two reactants and does not
work with just one reactant - this is only the case when you specify a tuple as
the input. If you use a list/array instead, it works fine:
In [5]: ps = rxn.RunReactants( [Chem.MolFromSmiles('Cc1ccc(CC)o1')] )
In [6]: print Chem.MolToSmiles(ps[0][0])
CCc1ccc(C)cc1
It's a minor bug but I thought it is worth reporting. Hopefully it is a easy
fix.
Thanks
Jameed
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