User 8688ffe688
04-11-2005 01:41:00
We are experiencing some odd behavior that we can not explain. Could you provide the logic and rationale and possible options.
Question: Find all compounds in the ACD that have a five member aromatic ring with the 1 position containing any atom.
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'1C=CC=C1') = 1
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'[C,O,S]1C=CC=C1') = 1
Both queries produces results with no thiophene or furan
I'm thinking the smarts query should return thiophene and furan. Is this correct? If not, please explain.
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'S1C=CC=C1') = 1
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'O1C=CC=C1') = 1
When I use the queries above thiophene and furan are returned in the results.
We would like thiopene and furan to come back in the results when using smarts wild card characters.
Question: Find all compounds in the ACD that have a five member aromatic ring with the 1 position containing any atom.
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'[C,O,S]1C=CC=C1') = 1
Both queries produces results with no thiophene or furan
I'm thinking the smarts query should return thiophene and furan. Is this correct? If not, please explain.
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'S1C=CC=C1') = 1
Query: select count(*) from acd_chemstruct where jc_contains(smiles,'O1C=CC=C1') = 1
When I use the queries above thiophene and furan are returned in the results.
We would like thiopene and furan to come back in the results when using smarts wild card characters.