Need wget/python.
- getPubChemSDF.sh: Get Pubchem 3D sdf file from a file saving Pubchem CID. You can use
echo 123 | ./getPubChemSDF.sh
- getEMDMap.sh: Get EMD file from a EMD number.
Need wget/python.
echo 123 | ./getPubChemSDF.sh
#! /bin/bash | |
# [Input:] EMD number | |
# [Output:] EMD???? directory contains map file. | |
# If have Mapreader, output can be further contains dx/ddat file for both origin and polished data. | |
# | |
if [ -z $1 ] ;then | |
echo "Please enter the EMD number!" | |
exit | |
fi | |
mkdir EMD${1} | |
cd EMD${1} | |
wget "ftp://ftp.ebi.ac.uk/pub/databases/emdb/structures/EMD-${1}/map/emd_${1}.map.gz" | |
gzip -dv emd_${1}.map.gz | |
#Mapreader emd_${1}.map 0 5 10 20 40 > polish_${1}.log | |
#mv emd_${1}.ddat emd_${1}.dat | |
#cp ../runEMD.sh . | |
cd .. |
#! /bin/bash | |
# | |
# File: getPubChemSDF.sh | |
# Author: Hom, 2015.9.30 | |
# Get the Pubchem compounds in 3D-sdf format by cid saved in a file. | |
# | |
# Usage: ./getPubChemSDF.sh cid.txt | |
# $1: file contains Pubchem Compound ID (one number a line) | |
# $2: dir name to save result, default '.' | |
cidlist=`cat $1` | |
if [ ! -z $2 ];then | |
NewDir=$2 | |
[ -d $NewDir ] || mkdir $NewDir | |
cd $NewDir | |
fi | |
for fil in $cidlist | |
do | |
if [ ! -f ${fil}.sdf ];then | |
dat="https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/${fil}/record/SDF/?response_type=save&record_type=3d" | |
wget $dat -O ${fil}.sdf | |
fi | |
done |