mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
126 lines
4.2 KiB
SQL
126 lines
4.2 KiB
SQL
CREATE INDEX molidx ON pgmol (m);
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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 * FROM pgmol WHERE
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m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1';
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SELECT count(*) FROM pgmol WHERE
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m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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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 * FROM pgmol WHERE
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m = 'Clc1nccnc1NN=Cc1ccc(Br)cc1';
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SELECT count(*) FROM pgmol WHERE
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m < 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m <= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m = 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m >= 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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SELECT count(*) FROM pgmol WHERE
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m > 'C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O';
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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 molidx;
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CREATE INDEX fpidx ON pgbfp (f);
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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 * FROM pgbfp WHERE
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f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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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 * FROM pgbfp WHERE
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f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f < rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f <= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f = rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f >= rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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SELECT count(*) FROM pgbfp WHERE
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f > rdkit_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol);
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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 fpidx;
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CREATE INDEX fpidx ON pgsfp (f);
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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 * FROM pgsfp WHERE
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f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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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 * FROM pgsfp WHERE
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f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f < morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f <= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f = morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f >= morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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SELECT count(*) FROM pgsfp WHERE
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f > morgan_fp('C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O'::mol, 1);
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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 fpidx;
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