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48 lines
1.1 KiB
SQL
48 lines
1.1 KiB
SQL
CREATE INDEX fpidx ON pgsfp USING gist (f);
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SET rdkit.tanimoto_threshold = 0.6;
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SET rdkit.dice_threshold = 0.6;
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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
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id, tanimoto_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml
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FROM
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pgsfp
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WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f
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ORDER BY sml DESC, id;
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SELECT
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id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml
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FROM
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pgsfp
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WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f
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ORDER BY sml DESC, id;
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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
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id, tanimoto_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml
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FROM
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pgsfp
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WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) % f
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ORDER BY sml DESC, id;
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SELECT
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id, dice_sml(morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1), f) AS sml
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FROM
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pgsfp
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WHERE morgan_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol, 1) # f
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ORDER BY sml DESC, id;
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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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