Curating reactions

Current status

• incorporate Kolb papers and references cited therein
• [#1] in SMARTS is probably wrong.
• update subpat and counts for all not just bb.

Historical - Original Load

Generate a Temp Table of all distinct patterns with numbers and origin_fks (kinds)

select row_number+1000 as id, pattern, kind into temporary table patemp1 from (select distinct *, row_number() over() from (select reactant1 as pattern, 6 as kind from reaction union select reactant2, 6 from reaction union select reactant3, 6 from reaction union select reactant4, 6 from reaction union select reactant5, 6 from reaction union select product, 7 from reaction) as r where r.pattern != '' order by row_number) as r;

Fix a broken one

update patemp1 set pattern='[H:9]-[#7:6]([H:11])-[#1,#6:7]' where id=1150;

Generate qmols
select id, pattern as readable_smarts, kind, pattern::qmol as smarts into patemp2 from patemp1;

Load patterns

insert into pattern (pattern_id, smarts, origin_fk, description, pat_type_fk) select id, smarts, kind, 'Reaction pattern', 14) from patemp2;