Dear all,

I have the following lines to create the products of a hydrogen abstraction 
reaction by a radical atom. The length of the product tuple is 6 as expected 
from the 6 hydrogen atoms of ethane that can be abstracted. A first question 
that I have is, is there a way to know for each set of products which hydrogen 
got abstracted from which carbon atom? I would need some sort of mapping of the 
atom indices of the reactants to the indices given by the reaction smarts.
Secondly, if there is a reaction with two reactants, and both reactants match 
the two reactant templates, is it possible to know which reactant template was 
used on which reactant?

rxn = 
react1 = Chem.AddHs(Chem.MolFromSmiles('CC'))
react2 = Chem.AddHs(Chem.MolFromSmiles('[CH3]'))
prods = rxn.RunReactants((react1,react2))
print len(prods)



Ruben Van de Vijver
Postdoctoral Researcher
Laboratory for Chemical Technology (LCT)
Department of Materials, Textiles and Chemical Engineering
Technologiepark 914, 9052 Ghent, Belgium
T: +32 9 264 56 75<>

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