Hi everyone,
I am new to rdkit but I am already impressed by its vibrant community. I
have a question regarding deleting substructure. In the RDKIT
documentation, this is a snippet of code describing how to delete
substructure:
>>>m = Chem.MolFromSmiles("CC(=O)O")
>>>patt = Chem.MolFromSmarts("C(=O)[OH]")
>>>rm = AllChem.DeleteSubstructs(m, patt)
>>>Chem.MolToSmiles(rm)
'C'
This block of code first loads a molecule CH3COOH using SMILES code, then
defines a substructure COOH using SMARTS code which is to be deleted. After
final line of code, the program outputs 'C', in SMILES form.
I had wanted to develop a method for detecting number of groups in a
molecule. In CH3COOH case, I can search number of --CH3 and --COOH group by
using their respective SMARTS code with no problem. However, when molecule
becomes more complicated, it is preferred to delete the substructure that
has been searched before moving to next search using SMARTS code. Well, in
current case, after searching -COOH group and deleting it, the leftover is
'C' which is essentially CH4 instead of --CH3. I cannot proceed with
searching with SMARTS code for --CH3 ([CH3;A;X4!R]).
Is there any way to work around this?
Thanks,
Chenyang
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