Zinc15 curators notes
Revision as of 16:41, 5 February 2015 by Frodo
Here are the curator's notes for ZINC 15.
as xyz: example 1. by catalog
python ~/code/ZINC/contrib/fetch.py -t substance -f 'smiles,zinc_id' 'catalog.short_name = sial' | split -l 1000
example 2. by physical property tranche
python ~/code/ZINC/contrib/fetch.py -t substance -f 'smiles,zinc_id' 'structure.mwt < 200' 'protomer.prot_id is null' | split -a 4 -l 1000
- ls -l | wc -l (340)
qsub -t 1-340 ~ts/Code/DOCK/ligand/generate/example-protomer-wrapper.sh ~/work/protomer
delta incremental load of smiles from zinc8
as jji. based on exported smiles,sub_id from zinc8 since last update.
python ~/code/ZINC/zinc/load/create_substances.py xaa.ism --progress
database export by property tranche
as xyz per ~/zinc14/byproperty/
step1.csh step2.csh step3.csh
psql> cluster each table by primary key (or whatever makes sense)psql > vacuum verbose analyze