Looking for software or website which tells you what functional groups are present in a compound and/or drug
Could you please elaborate your query and through some light on the rationale behind the same?
Want to develop a tool or software, where user draw a chemical structure or provide the compound name, then the tool will automatically search which functional group is available on a particular compound and provide the results to the user.
To my knowledge, there is no such tools available yet to detect the functional groups. That's why I raised this question, if any-one come across such type of software or tool, so kindly share the information
Chemaxon does have a fairly robust tool, although it's limited to their database of what they consider to be functional groups. Similarly, a number of QSAR descriptor generators (e.g. the LICSS implementation of the CDK) create fingerprints, which often translate to functional groups (albeit not always in a human-friendly format).
In general, if you want to build your own tool, I'd work with SMILES and SMARTS - allow whatever input you want, convert to a proper smiles string, then use SMARTS queries to probe for each sort of functionality you're interested in. This would be easily user extensible, too, as you could offer the option for custom SMARTS queries.
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