LoadingZINC21
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Load 2d
1. Extract smiles from sdf done on csh
source ~jji/cshrc.save pc2unix <sdf> source ~teague/virtualenvs/zinc/env.csh zincload-sdf --id-field <id_field> --name <catalog_name> <sdf>
2. Submit job
mkdir <short_name> mv <smiles file> <short_name>/<short_name>.ism cd <short_name> sh /nfs/exa/work/khtang/ZINC21_load2d <short_name>.ism
3. Depletion
find outputs -name '51-*-ids.tsv' | xargs sort -n -u > list find outputs -name '*.filtered' | xargs cat > filtered find outputs -name '14-neutralize.log' |xargs cat | grep -v processed > errors sort -n list > list2 wc -l list filtered errors list2 //check if most of molecules are successfully loaded on ZINC
#source ZINC21 envs **must run on bash shell** sh /nfs/exa/work/khtang/ZINC21_load2d/loadenv_zinc21.sh zinc-manage -e admin admin catalogs deplete -C 10000 <short_name> list2 csh /nfs/ex9/work/khtang/move.csh