ZINC15 todo

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Before the ZINC 15 release

http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01A/substances.ldjson:zinc_id+preferred_name+atc_level5_codes
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01B/substances.ldjson:zinc_id+preferred_name+atc_level5_codes
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01C/substances.ldjson:zinc_id+preferred_name+atc_level5_codes
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01D/substances.ldjson:zinc_id+preferred_name+atc_level5_codes
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01X/substances.ldjson:zinc_id+preferred_name+atc_level5_codes
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01A/genes.ldjson:name+major_class_name+sub_class_name
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01B/genes.ldjson:name+major_class_name+sub_class_name
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01C/genes.ldjson:name+major_class_name+sub_class_name
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01D/genes.ldjson:name+major_class_name+sub_class_name
http://band.desktop.ucsf.bkslab.org:8088/atccodes/L01X/genes.ldjson:name+major_class_name+sub_class_name

asap

  • oicr cancer_compounds, cancer_targets, clinical trials
  • psicquic export

soon

  • vendor detail page for chbr visit

when we can

  • clean up [cH-] and [CH-] and others in substances, rings
  • create patterns for all reactants and products
  • count of bb patterns
  • push retirements back below 10^8
  • gene list and gene detail pages (TS)
  • target class list and target class detail pages (TS)
  • catalog and catalog list pages (TS)
  • target list and target detail pages (TS)
  • batch job mechanism (TS)

problems

  • check isotope flattening correct (JI)
  • check for last non-neutralized smiles (JI)
  • check IH? (JI)
  • 1450 cmpds that need update or removal (JI)
  • caps/smalls on gene name (JI)
  • SEA reprocess (JI)


like to have

  • reactome (JI)
  • PAINS process/load (JI)
  • cronjob rebuild of 201,202, 203, 211,212,213,216,220 saturday (JI)
  • re-export Sunday (JI)
  • recalculate FPs (TS)
  • clustering by gene (JI)
  • weekly reorganation of FPs into three classes (bioactive, purchasable, inactive) (JI,TS)