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 =
AllChem.ReactionFromSmarts("[C;v4:0][H:1].[C;v3:2]>>[C;v3:0].[H:1][C;v4:2]")
react1 = Chem.AddHs(Chem.MolFromSmiles('CC'))
react2 = Chem.AddHs(Chem.MolFromSmiles('[CH3]'))
prods = rxn.RunReactants((react1,react2))
print len(prods)
Thanks,
Ruben
[https://styleguide.ugent.be/files/uploads/logo_UGent_EN_RGB_2400_kleur_witbg.png]
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
http://www.lct.ugent.be/
http://helpdesk.UGent.be/e-maildisclaimer.php<http://helpdesk.ugent.be/e-maildisclaimer.php>
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