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- #!/bin/bash
- #download from pubmed and calculate score
- #
- # VR
- while read ID; do
- echo $ID
- wget -O /Data/Sergio_NCI-60_similar_to_metabolites_Data/${ID}.sdf https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/${ID}/record/SDF/\?record_type=2d\&response_type\=save\&response_basename=Structure2D_CID_${ID}
- for file in ~/Sergio_metabolitai/C*.mol; do
- echo $file
- keggid=$(echo $file | cut -d / -f 5)
- babel $file /Data/Sergio_NCI-60_similar_to_metabolites_Data/${ID}.sdf -ofpt -xfFP2 > /Data/Sergio_NCI-60_similar_to_metabolites_Data/${ID}_${keggid%.mol}.log
- done
- done < unique_book1.csv
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