mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
b0bba544d5
* refactored Bfp indexing and similarity search
* update CMakeLists.txt
* catch (and fix) inconsistent options around building static libs
* differentiate the data structures in inner and leaf pages
* code cleanup and some additional comments
* version bump
* fix renaming of cache function
* minor cleanup
* add -DUSE_BUILTIN_POPCOUNT to ${POPCOUNTFLAGS}
72 lines
1.8 KiB
SQL
72 lines
1.8 KiB
SQL
CREATE INDEX fpidx ON pgbfp USING gin (f);
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CREATE INDEX maccsfpidx ON pgbfp USING gin (maccsf);
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SET rdkit.tanimoto_threshold = 0.5;
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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(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml
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FROM
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pgbfp
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WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f
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ORDER BY sml DESC, id limit 10;
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SELECT
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id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml
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FROM
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pgbfp
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WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f
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ORDER BY sml DESC, id limit 10;
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SELECT
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id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml
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FROM
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pgbfp
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WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf
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ORDER BY sml DESC, id limit 10;
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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(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml
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FROM
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pgbfp
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WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % f
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ORDER BY sml DESC, id limit 10;
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SELECT
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id, dice_sml(rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), f) AS sml
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FROM
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pgbfp
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WHERE rdkit_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) # f
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ORDER BY sml DESC, id limit 10;
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SELECT
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id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml
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FROM
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pgbfp
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WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf
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ORDER BY sml DESC, id limit 10;
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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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SELECT
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id, tanimoto_sml(maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol), maccsf) AS sml
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FROM
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pgbfp
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WHERE maccs_fp('O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1'::mol) % maccsf
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ORDER BY sml DESC, id limit 10;
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DROP INDEX fpidx;
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DROP INDEX maccsfpidx;
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