User 8139ea8dbd
31-08-2006 17:15:35
I wonder
1. If one can calculate boths LogP and PSA for a smiles in one SQL. E.g., return both values in a comma-separated string, so that we only need to construct the molecule object once in the backend.
Normally we do
select jc_evaluate(smiles, 'LogP') from dual
and select jc_evaluate(smiles,'PSA') from dual and pass the same smiles to the SQL twice.
I am going to calculate multiple properties for a large set of smiles, so try to speed up the calculation.
2. If one can obtain similarity score during a similarity search without calculating the score twice
Normally we do
select jc_tanimoto(db_smiles, query_smiles) as Score,Structure_ID from Structure where jc_tanimoto(db_smiles, query_smiles)>0.9
But this does the jc_tanimoto twice, seems to be a waste.
Thanks.
1. If one can calculate boths LogP and PSA for a smiles in one SQL. E.g., return both values in a comma-separated string, so that we only need to construct the molecule object once in the backend.
Normally we do
select jc_evaluate(smiles, 'LogP') from dual
and select jc_evaluate(smiles,'PSA') from dual and pass the same smiles to the SQL twice.
I am going to calculate multiple properties for a large set of smiles, so try to speed up the calculation.
2. If one can obtain similarity score during a similarity search without calculating the score twice
Normally we do
select jc_tanimoto(db_smiles, query_smiles) as Score,Structure_ID from Structure where jc_tanimoto(db_smiles, query_smiles)>0.9
But this does the jc_tanimoto twice, seems to be a waste.
Thanks.