nci_tautomers_v.sql

REM nci_tautomers_v.sql -- find tautomers of structure in nci95, verbosely
REM usage: nci_tautomers_v.sql smiles_target

REM define display formats

set pagesize 9999
set linesize 512
column compound_id format 999999
column compound_id heading ID
column smiles heading SMILES
column smiles format a500

REM show start time

set timing on
select to_char(sysdate,'MM:DD:YYYY, HH:MI:SS') from dual;

REM find tautomers of this smiles

select compound_id, smiles from COMPOUND_118616 where Tautomers(smiles,'&1')=1;

REM show final timings and exit
set timing off
select to_char(sysdate,'MM:DD:YYYY, HH:MI:SS' ) from dual;
exit