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Update database/supporting files via script
1 parent da8a45a commit 134cd76

9 files changed

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database.json

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database.pickle

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database.txt

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groups.txt

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@@ -292,7 +292,6 @@ mobley_4678740; m-bis(trifluoromethyl)benzene ; halogen derivative; aromatic
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mobley_4683624; 4-propylphenol ; phenol or hydroxyhetarene; aromatic
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mobley_4687447; 2-propoxyethanol ; primary alcohol; dialkyl ether
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mobley_468867; heptachlor ; alkyl chloride; alkene
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mobley_4689084; 2-acetoxyethyl acetate ; carboxylic acid ester
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mobley_4690963; 1,2-diethoxyethane ; dialkyl ether
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mobley_4694328; octanal ; aldehyde
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mobley_4699732; 1,2-dichloropropane ; alkyl chloride

iupac_to_cid.json

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iupac_to_cid.pickle

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scripts/make_v0.52.py

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@@ -14,7 +14,7 @@
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file.close()
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# Remove mobley_4689084
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database.remove('mobley_4689084')
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database.pop('mobley_4689084')
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# Update DOI for calculated values
2020
for cid in database:

smiles_to_cid.json

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smiles_to_cid.pickle

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