I'm looking for a tool that can give how many methyl groups, hydroxyl groups etc. are in a compound from it's SMILES, SDF or MOL2 format.
http://cdb.ics.uci.edu/cgibin/PatternMatchCounterWeb.py
please try that tool.
Thanks a lot.
If you are familiar with Python, you might want to try SMILES/SMARTS pattern matching in RDKit:
[in]>>from rdkit import Chem
[in]>>mol = Chem.MolFromSmiles('COC(=O)CNC(=O)CCCO')
[in]>>functional_group = Chem.MolFromSmarts('C=O')
[in]>>matches = mol.GetSubstructMatches(functional_group)
[in]>>len(matches)
[out]>>2
Thanks, how can I find SMARTS format of various functional groups?
The Daylight SMARTS documentation has lots of examples in alphabetical order:
http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html
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