Robert Elder commited on
Commit ·
cdf4931
1
Parent(s): b5ed7d2
fixed SMILES search issue in smiles2name (e.g. now CO = methanol instead of carbon monoxide)
Browse files
ChemID.py
CHANGED
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@@ -525,7 +525,7 @@ def smiles2name(smiles):
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| 525 |
name = None
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# first try chemicals package
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try:
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-
cm = chemicals.search_chemical(smiles)
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| 529 |
if cm.iupac_name:
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name = cm.iupac_name
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elif cm.common_name:
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name = None
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# first try chemicals package
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try:
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+
cm = chemicals.search_chemical(f'SMILES={smiles}')
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if cm.iupac_name:
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name = cm.iupac_name
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elif cm.common_name:
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