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Merge remote-tracking branch 'upstream/master'
Conflicts: chemspipy.py
2 parents 6b499bf + 8d4cff2 commit 4dfd580

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-14
lines changed

4 files changed

+22
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.gitignore

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private_token.py
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*.pyc

__init__.py

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chemspipy.py

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__version__ = '1.0'
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__license__ = 'MIT'
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TOKEN = '9d5ed6c6-9cba-448f-9e98-a1634c888bdc' #Token registreret til MWL RSC ID, og budnet til google login.
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from private_token import TOKEN
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class Compound(object):
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""" A class for retrieving record details about a compound by CSID.
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response = urllib2.urlopen(apiurl)
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tree = ET.parse(response)
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mf = tree.find('{http://www.chemspider.com/}MF')
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self._mf = mf.text if mf is not None else None
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self._mf = mf.text.encode('utf-8') if mf is not None else None
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smiles = tree.find('{http://www.chemspider.com/}SMILES')
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self._smiles = smiles.text if smiles is not None else None
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self._smiles = smiles.text.encode('utf-8') if smiles is not None else None
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inchi = tree.find('{http://www.chemspider.com/}InChI')
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self._inchi = inchi.text if inchi is not None else None
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self._inchi = inchi.text.encode('utf-8') if inchi is not None else None
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inchikey = tree.find('{http://www.chemspider.com/}InChIKey')
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self._inchikey = inchikey.text if inchikey is not None else None
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self._inchikey = inchikey.text.encode('utf-8') if inchikey is not None else None
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averagemass = tree.find('{http://www.chemspider.com/}AverageMass')
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self._averagemass = float(averagemass.text) if averagemass is not None else None
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self._averagemass = float(averagemass.text.encode('utf-8')) if averagemass is not None else None
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molecularweight = tree.find('{http://www.chemspider.com/}MolecularWeight')
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self._molecularweight = float(molecularweight.text) if molecularweight is not None else None
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self._molecularweight = float(molecularweight.text.encode('utf-8')) if molecularweight is not None else None
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monoisotopicmass = tree.find('{http://www.chemspider.com/}MonoisotopicMass')
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self._monoisotopicmass = float(monoisotopicmass.text) if monoisotopicmass is not None else None
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self._monoisotopicmass = float(monoisotopicmass.text.encode('utf-8')) if monoisotopicmass is not None else None
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nominalmass = tree.find('{http://www.chemspider.com/}NominalMass')
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self._nominalmass = float(nominalmass.text) if nominalmass is not None else None
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self._nominalmass = float(nominalmass.text.encode('utf-8')) if nominalmass is not None else None
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alogp = tree.find('{http://www.chemspider.com/}ALogP')
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self._alogp = float(alogp.text) if alogp is not None else None
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self._alogp = float(alogp.text.encode('utf-8')) if alogp is not None else None
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xlogp = tree.find('{http://www.chemspider.com/}XLogP')
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self._xlogp = float(xlogp.text) if xlogp is not None else None
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self._xlogp = float(xlogp.text.encode('utf-8')) if xlogp is not None else None
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commonname = tree.find('{http://www.chemspider.com/}CommonName')
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self._commonname = commonname.text if commonname is not None else None
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self._commonname = commonname.text.encode('utf-8') if commonname is not None else None
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@property
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def image(self):

private_token_example.py

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# use of the ChemSpider APIs requires an account and associated token
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# enter your token below, and rename this file to 'private_token.py'
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TOKEN = 'insert_own_token_here'

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