Psql idioms

Postgres idioms to save you time

Curators only

cleanup note after load:

update note set sub_id_fk=replacement_fk from retired where sub_id_fk=old_id;

Closest purchasable metabolite

select s.sub_id, s.smiles, tanimoto_sml(f.data,    bfp_from_binary_text('\x804300004000200080400000800000008220800040000120008002002011000010040081010000002840400009d040048000020200001a404100000002000040')), short_name from fingerprints.ecfp4_data as f join fingerprints.ecfp4_id on ecfp4_id=f.ecfp4_fk join substance as s on s.ecfp4_fk=ecfp4_id join catalog_item on sub_id_fk=s.sub_id join catalog on cat_id_fk=cat_id where f.ecfp4_fk < 1000000 and purchasable > 30 order by bfp_from_binary_text('\x804300004000200080400000800000008220800040000120008002002011000010040081010000002840400009d040048000020200001a404100000002000040') <%> f.data limit 5;

select max(ecfp4_fk) from fingerprints.ecfp4_data

Sysadmins only

SELECT * from pg_stat_activity ;
SELECT * from pg_stat_activity where state = 'active';
pg_cancel_backend(pid int) to kill

select count(*) from fingerprints.ecfp4.data;

select max(ecfp4_id) from fingerprints.ecfp4.data

\dt fingerprints.ecfp4.data

update traits column of substance

zinc15=> update substance as n set features=uniq(sort(n.features + intset(202^C) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.np>1 and o.sub_id=n.sub_id;
zinc15=> \timing
Timing is on.
zinc15=> update substance as n set features=uniq(sort(n.features + intset(202))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.np>1 and o.sub_id=n.sub_id;
UPDATE 23515
Time: 284042.158 ms
zinc15=> update substance as n set features=uniq(sort(n.features + intset(203))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.np>0 and o.sub_id=n.sub_id;
^[[AUPDATE 107856
Time: 672273.171 ms
zinc15=> update substance as n set features=uniq(sort(n.features + intset(211))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.drug=10 and o.sub_id=n.sub_id;
UPDATE 3270
Time: 10765.466 ms
zinc15=> update substance as n set features=uniq(sort(n.features + intset(212))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.drug>7 and o.sub_id=n.sub_id;
UPDATE 9241
Time: 397424.032 ms
zinc15=> update substance as n set features=uniq(sort(n.features + intset(213))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.drug>5 and o.sub_id=n.sub_id;

And aggregators:

update substance as n set features=uniq(sort(n.features + intset(220))) from substance as o join catalog_item on o.sub_id=sub_id_fk join catalog on cat_id_fk=cat_id where catalog.cat_id=1 and o.sub_id=n.sub_id;