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@jhjensen2
Created November 5, 2016 08:33
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List containing a SMILE string for a closed shell molecules for each element + program that converts the list to a set of sdf files
Hydrogen HCl
Helium He
Lithium LiCl
Beryllium Be
Boron B
Carbon C
Nitrogen N
Oxygen O
Fluorine F
Neon Ne
Sodium NaCl
Magnesium Mg
Aluminum Al
Silicon Si
Phosphorus P
Sulfur S
Chlorine Cl
Argon Ar
Potassium KCl
Calcium ClCaCl
Scandium Cl[Sc](Cl)Cl
Titanium Cl[Ti](Cl)(Cl)Cl
Zinc ClZnCl
Gallium Ga
Germanium Ge
Arsenic As
Selenium Se
Bromine Br
Krypton Kr
Rubidium [Rb]Cl
Strontium Cl[Sr]Cl
Yttrium Cl[Y](Cl)Cl
Zirconium Cl[Zr](Cl)(Cl)Cl
Palladium Pd
Cadmium Cl[Cd]Cl
Indium [In]
Tin [Sn]
Antimony [Sb]
Tellurium [Te]
Iodine I
Xenon Xe
Cesium [Cs]Cl
Barium Cl[Ba]Cl
Lanthanum Cl[La](Cl)Cl
Hafnium Cl[Hf](Cl)(Cl)Cl
Mercury Cl[Hg]
Thallium Tl
Lead [Pb]
Bismuth [Bi]
Polonium [Po]
Astatine [At]
Radon [Rn]
import subprocess,sys
filename = sys.argv[1]
file = open(filename, "r+")
for line in file:
words = line.split()
name = words[0]
smiles = words[1]
smiles = smiles.replace("#","%23")
smiles = smiles.replace("[","%5B")
smiles = smiles.replace("]","%5D")
sdffile = name+".sdf"
url="https://cactus.nci.nih.gov/chemical/structure/"+smiles+"/sdf"
subprocess.call(['curl',url, '-o',sdffile])
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