ZINC 12 curation

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Never wrote it down, so it goes

  • acquire SDF
  • pc2unix
  • procsdf.pl <catname> <sdf_file> > a.sdf
  • convert.py --i=a.sdf --o=a.ism
  • sort -k 2 a.ism |head # check codes mapped
  • mv a.ism ~xyz/raid8/catalog/<catname.in>
  • ln -s !$ <catname>.ism
  • deplete.pl <catname> < <catname>.ism
  • mas.csh <catname> <catname>.ism
  • NB variations based on catalog size, number of tranches
  • when done, go to nfshead5
  • cat done/*filt | sort > a ; mv a ~xyz/raid8/filtering/<catname>.filt
  • cd ~xyz/dockenv/byvendor/.temp
  • zexport.csh
  • when done, go to wilco
  • cd ~xyz/dockenv/byvendor ; rm -rf <catname>; mv .temp/<catname> .
  • all.csh <catname> vendor
  • updvendor.pl < log
  • cd <catname> ; dosubset5.pl <catname> vendor
  • write the vendor using the standard template.
  • quarterly, update subsets