combining, OR (smarts) with Substructure seaching?

HI,
Is there a way to combine smarts OR, with other methods such as substructure searching? (or is there anything similar available)?

thanks

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yes

in ZINC15, smarts is

structure-matches=

and smiles is

ecfp4_fp=

They can both be encoded in the query string.

For instance to search for molecules that look like
COC(=O)[C@H]2[C@@H](OC(=O)c1ccccc1)C[C@@H]3CC[C@H]2N3C
within a tanimoto of 0.4 (ECFP4) and contain epoxide, C1CO1, use:

http://zinc15.docking.org/substances/?structure-matches=C1CO1&ecfp4_fp-tanimoto-40=COC(=O)[C@H]2[C@@H](OC(=O)c1ccccc1)C[C@@H]3CC[C@H]2N3C

These kind of queries can put a heavy load on our server, so please run them serially not in parallel.
If you need to do hundreds or thousands of these, it is probably better to download zinc locally and use rdkit on your own hardware.

hope this is helpful

-- sent from my iZINC

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