nci_similar_v.sql


REM nci_similar_v.sql -- find similar structures in nci95, verbosely
REM usage: nci_similar_v.sql smiles_target tanimoto_threshold

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 select similar structures

select compound_id, smiles from COMPOUND_118616
where Similar(smiles,'&1',&2,1)=1;

REM -- select similar structures and also show similarity
REM select compound_id, Score(1), smiles
REM from COMPOUND_118616
REM where Similar(smiles,'&1',&2,1)=1;

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

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