Hello,
I'm very new to rdkit and have some questions. I want to find out how to convert a molecule into a reduced graph by identifying its functional
groups with the help of Smarts. Hence, I found the functions Chem.MolFromSmiles and Chem.MolFromSmarts. I would like to know how the SMARTS are defined in the source code of rdkit. I can't find the source code of this function anywhere. Another question is for the output GetSubstructMatch, where do I find information about how the numeration of a molecule works in rdkit?
For example:
In [5]:
from rdkit import Chem
mol = Chem.MolFromSmiles('C1=CC=C(C(=C1)C(=O)O)O')patt = Chem.MolFromSmarts('[CX3](=[OX1])[OX2&H1,-1]')mol.GetSubstructMatch(patt)
Out[5]:
Thanks in advance for the help and I really appreaciate.
Regards,
Jane
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