mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
95ad08f934
configuration parameter" errors on Windows with PostgreSQL 9.1 - added a dummy RDKit cartridge function call at the beginning of the reaction.sql test to avoid "unrecognized configuration parameter" errors with PostgreSQL 9.1 - modified reaction.out to reflect the change in reaction.sql
221 lines
17 KiB
SQL
221 lines
17 KiB
SQL
PREPARE dummy AS SELECT rdkit_version();
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SET rdkit.ignore_reaction_agents=false;
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SET rdkit.agent_FP_bit_ratio=0.2;
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SET rdkit.difference_FP_weight_agents=1;
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SET rdkit.difference_FP_weight_nonagents=10;
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SET rdkit.move_unmmapped_reactants_to_agents=true;
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SET rdkit.threshold_unmapped_reactant_atoms=0.2;
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SET rdkit.init_reaction=true;
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SELECT reaction_from_smiles('c1ccccc1>>c1cccnc1');
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SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1');
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SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
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SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
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SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1');
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SELECT reaction_to_smiles(reaction_from_smiles('c1ccccc1>>c1cccnc1'));
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SELECT reaction_to_smiles(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'));
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SELECT reaction_to_smarts(reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1'));
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SELECT reaction_to_smarts('c1cccnc1>>c1nccnc1'::reaction);
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SELECT reaction_to_ctab(reaction_from_smiles('c1ccccc1>>c1cccnc1'));
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SELECT reaction_numreactants(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]'));
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SELECT reaction_numproducts(reaction_from_smiles('[Cl].c1ccccc1>>c1cccnc1.[OH2]'));
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SELECT reaction_numagents(reaction_from_smiles('[Cl].c1ccccc1>CC(=O)O.[Na+]>c1cccnc1.[OH2]'));
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SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]'));
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SET rdkit.move_unmmapped_reactants_to_agents=false;
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SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]'));
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SET rdkit.move_unmmapped_reactants_to_agents=true;
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SET rdkit.threshold_unmapped_reactant_atoms=0.9;
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SELECT reaction_numagents(reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]'));
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SET rdkit.threshold_unmapped_reactant_atoms=0.2;
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SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cccnc1'::reaction;
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SELECT 'c1ccccc1>>c1cccnc1'::reaction @= 'c1ccccc1>>c1cncnc1'::reaction;
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SELECT reaction_from_ctab('$RXN
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RDKit
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1 1
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$MOL
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RDKit
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6 6 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 4 0
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2 3 4 0
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3 4 4 0
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4 5 4 0
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5 6 4 0
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6 1 4 0
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M END
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$MOL
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RDKit
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6 6 0 0 0 0 0 0 0 0999 V2000
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 4 0
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2 3 4 0
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3 4 4 0
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4 5 4 0
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5 6 4 0
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6 1 4 0
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M END');
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CREATE TABLE tmp (id integer, tmprxn text);
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\copy tmp from 'data/reaction_test_data.out.rsmi';
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select * into pgreactions from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null;
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SET rdkit.move_unmmapped_reactants_to_agents=false;
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select * into pgreactions_unchanged from (select id,reaction_from_smiles(tmprxn::cstring) rxn from tmp) as r where r is not null;
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DROP table tmp;
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SET rdkit.move_unmmapped_reactants_to_agents=true;
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SELECT count(*) FROM pgreactions;
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SELECT count(*) FROM pgreactions_unchanged;
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SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions;
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SELECT SUM(reaction_numreactants(rxn)) FROM pgreactions_unchanged;
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SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions;
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SELECT SUM(reaction_numproducts(rxn)) FROM pgreactions_unchanged;
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SELECT SUM(reaction_numagents(rxn)) FROM pgreactions;
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SELECT SUM(reaction_numagents(rxn)) FROM pgreactions_unchanged;
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CREATE INDEX rxnidx ON pgreactions USING gist(rxn);
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SET enable_indexscan=off;
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SET enable_bitmapscan=off;
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SET enable_seqscan=on;
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>';
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn;
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SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn;
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SET enable_indexscan=on;
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SET enable_bitmapscan=on;
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SET enable_seqscan=off;
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1ccccc1>>';
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SELECT count(*) FROM pgreactions WHERE rxn@>'c1cnccc1>>';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'<@rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'<@rxn;
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SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn@>'>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'<@rxn;
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SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>c1ccncc1'?<rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>c1ccccc1'?<rxn;
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SELECT count(*) FROM pgreactions WHERE rxn?>'c1ccccc1>>';
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SELECT count(*) FROM pgreactions WHERE rxn?>'c1cnccc1>>';
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SELECT count(*) FROM pgreactions WHERE 'c1ccccc1>>'?<rxn;
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SELECT count(*) FROM pgreactions WHERE 'c1cnccc1>>'?<rxn;
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SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccncc1';
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SELECT count(*) FROM pgreactions WHERE rxn?>'>>c1ccccc1';
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SELECT count(*) FROM pgreactions WHERE '>>c1ccncc1'?<rxn;
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SELECT count(*) FROM pgreactions WHERE '>>c1ccccc1'?<rxn;
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5));
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SET rdkit.agent_FP_bit_ratio=0.5;
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SET rdkit.difference_FP_weight_agents=-3;
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SET rdkit.difference_FP_weight_nonagents=7;
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ccccc1>>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',2), reaction_difference_fp('c1ncccc1>>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ccccc1>>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',3), reaction_difference_fp('c1ncccc1>>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',2), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',2));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',3), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',3));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>>c1ccncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>>c1ncncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',4), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',4));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5));
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SET rdkit.ignore_reaction_agents=true;
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ccccc1>>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>>c1ccncc1',1), reaction_difference_fp('c1ncccc1>>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1));
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SELECT tanimoto_sml(reaction_difference_fp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',1), reaction_difference_fp('c1ncccc1>[Na+]>c1ncncc1',1));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>>c1ncncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5));
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SELECT tanimoto_sml(reaction_structural_bfp('c1ccccc1>CC(=O)O.[Na+]>c1ccncc1',5), reaction_structural_bfp('c1ncccc1>[Na+]>c1ncncc1',5));
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SET enable_indexscan=on;
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SET enable_bitmapscan=on;
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SET enable_seqscan=on;
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DROP INDEX rxnidx;
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