Tobias Kind tobigithub
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| #!/usr/bin/env python2 | |
| import numpy as np | |
| import sys | |
| elements = dict() | |
| elements["H"] = 1 | |
| elements["C"] = 6 | |
| elements["N"] = 7 | |
| elements["O"] = 8 | |
| elements["F"] = 9 |
tobigithub
/ pubchem_convert_SMILES_to_IUPAC.py
Created
October 15, 2021 18:08
— forked from mbohun/pubchem_convert_SMILES_to_IUPAC.py
pubchem_convert_SMILES_to_IUPAC.py use pubchem PUG REST to get IUPAC names/strings for SMILES
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| import sys | |
| import requests | |
| from lxml import etree | |
| if __name__=="__main__": | |
| smiles = sys.argv[1] | |
| html_doc = requests.get("https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/" + smiles + "/record/XML") | |
| root = etree.XML(html_doc.text) |
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