Hi,
I have written SMIRKS for reaction transformation of reagent
"CN1C(NC2=NC=CC=C2)=CC=C1" into product "CN1CC=CC1=NC2=NC=CC=C2".
but after transformation in forward direction it showed lost bond order in
product molecule Cn1cC=C[c]1=Nc1ccccn1.
code for forward direction
reactant1 = Chem.MolFromSmiles('CN1C(NC2=NC=CC=C2)=CC=C1')
rxn =
AllChem.ReactionFromSmarts('[O,NX3;H1:2][cX3z2;r5:3]:[c;r5:4][c;r5:5]:[cr5R{1-2}:6]>>[O,S,NX2:2]=[CX3;z2;r5:3][C;r5:4]=[C;r5:5][CX4;r5;!H0:6]')
ps=rxn.RunReactants((reactant1,))
print(len(ps))
print(Chem.MolToSmiles(ps[0][0],True))
Similarly in backward direction produced product(reactant) also lost its
bond order
CN1cccc1Nc1ccccn1.
code for backward direction
reactant1 = Chem.MolFromSmiles('CN1CC=CC1=NC2=NC=CC=C2')
rxn =
AllChem.ReactionFromSmarts('[O,S,NX2:2]=[CX3;z2;r5:3][C;r5:4]=[C;r5:5][CX4;r5;!H0:6]>>[O,NX3;H1:2][cX3z2;r5:3]:[c;r5:4][c;r5:5]:[cr5R{1-2}:6]')
ps=rxn.RunReactants((reactant1,))
print(len(ps))
print(Chem.MolToSmiles(ps[0][0],True))
Thanks.
--
Regards
Devendra K Dhaked (Ph.D.)
Center for Cancer Research
Chemical Biology Laboratory
National Cancer Institute (NIH)
Boyles Street, Frederick, MD
USA
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