User 7f33ec9a5c
21-11-2012 03:57:33
Hi,
We need to match all forms of a small molecule, including tautomers, sterioisomers and salt forms. The options 't:ff tautomerSearch:y charge:i radical:i stereoSearchType:i' work well with jc_compare for many structures, but it hangs on the particular smiles 'Oc1ccc(CN=Nc2nnc(SCC(=O)Nc3nnc(SCC=C)s3)[nH]2)cc1' when passed as both arguments as shown below:
--==========================================
--Hangs and never returns
select jcf.compare('Oc1ccc(CN=Nc2nnc(SCC(=O)Nc3nnc(SCC=C)s3)[nH]2)cc1',
'Oc1ccc(CN=Nc2nnc(SCC(=O)Nc3nnc(SCC=C)s3)[nH]2)cc1', 't:ff tautomerSearch:y charge:i
radical:i stereoSearchType:i') from dual
--==========================================
--exhibits the same hang and never return behavior
select *
from structure
where jc_compare(s_smiles, 'Oc1ccc(CN=Nc2nnc(SCC(=O)Nc3nnc(SCC=C)s3)[nH]2)cc1' , 't:ff tautomerSearch:y charge:i radical:i stereoSearchType:i') =1;
-- where s_smiles is indexed with jc_index
-- and 'Oc1ccc(CN=Nc2nnc(SCC(=O)Nc3nnc(SCC=C)s3)[nH]2)cc1' is contained
-- in the s_smiles column of structure.
--==========================================
On the structure table with jc_idx, we've noticed a drastic difference in the 't:ff tautomersearch:y' performance, I suspect that other conditions with similar structures are causing slowing, as some t:ff tautomersearch:y queries take over an hour, while others take less than a minute.
~Mike