Hi everyone,
Is there a way to get a substructure match of regioisomers using a smarts
by separating the fragments with “.”:
The following approach works but is too permissive since it will also match
structures with a bromide or a chloride linked to a aliphatic carbon...
[image: image.png]
mol_smiles_structure = Chem.MolFromSmiles("Clc1cc(Br)ccc1")
mol_smarts_fragment = Chem.MolFromSmarts("c1ccccc1.[Cl].[Br]")
print(mol_smiles_structure.HasSubstructMatch(mol_smarts_fragment))
ð True
mol_smiles_structure = Chem.MolFromSmiles("ClCc1cc(Br)ccc1")
print(mol_smiles_structure.HasSubstructMatch(mol_smarts_fragment))
ð True
If I specify that the Br and the Cl need to be attached to an aromatic to
make it less permissive, it no longer match because I cannot specify that
the two general aromatics [a] also belong to the benzene ring... (i,e. it
tries to look for 8 aromatics instead of six...)
mol_smiles_structure = Chem.MolFromSmiles("Clc1cc(Br)ccc1")
mol_smarts_fragment = Chem.MolFromSmarts("c1ccccc1.[a][Cl].[a][Br]")
print(mol_smiles_structure.HasSubstructMatch(mol_smarts_fragment))
ð False
Thanks!
Alexis
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