Frodo: Created page with "Never wrote it down, so it goes * acquire SDF * pc2unix * procsdf.pl > a.sdf * convert.py --i=a.sdf --o=a.ism * sort -k 2 a.ism |head # check codes map..."

2014-03-19T18:36:54Z

Created page with "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 map..."

New page

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

[[Category:Curator]]

ZINC 12 curation - Revision history

Frodo: Created page with "Never wrote it down, so it goes * acquire SDF * pc2unix * procsdf.pl > a.sdf * convert.py --i=a.sdf --o=a.ism * sort -k 2 a.ism |head # check codes map..."