Hi I'm trying to define the following reaction: '([A:1]\[A:2]=[A:3]\[A:4]=[A:5]/[A:6]=[A:7]\[A:8]=[A:9]\[A:10]) >> ([A:1]/[A:2]=[A:9]\[A:10].[A:4]1=[A:5][A:6]=[A:7][A:8]=[A:3]1)'
I want the reaction to take place for the cis case specifically as written and not for the all-trans reactant. using rdchiral I manage to eliminate the all-trans reactant, but the product is given in its all-trans case and not in the cis case, as the reaction demands (between atoms 1,2,9,10): reactant: 'CCCC/[NH+]=C/C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C' product: 'CCCC/[NH+]=C(C)/C=C/C1=C(C)CCCC1(C)C' How can I resolve this issue?
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
