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split_rename_filter.sh
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split_rename_filter.sh
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###################################################################
# #
# THE SCRIPT FOR SPLIT,RENAME,FILTER THE DOWNLOADED FILES #
# #
###################################################################
#author : yanhong hong
export id="$1.mol2"
cd `basename $id .mol2`
mkdir mol2_split
mkdir mol2_rename
cp $id mol2_split
cd mol2_split
babel $id $id -m
rm $id
cd ..
for i in mol2_split/*;do cp $i mol2_rename;done
ls mol2_split > origlist
cat mol2_rename/*|grep "^ZINC" > zinclist
paste origlist zinclist|tr [:blank:] ',' > renamelist
cp renamelist mol2_rename/
cd mol2_rename
while IFS=',' read orig target; do mv --backup=numbered "$orig" "$target"; done < renamelist
rm renamelist
cd ..
cp ../sorted_cutted_np.txt .
cat zinclist |sort|uniq > zinclist_sort
comm -1 -2 sorted_cutted_np.txt zinclist_sort > commonlist
mkdir mol2_final
cat commonlist |while read i ;do cp mol2_rename/$i* mol2_final/;done