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johnmay/gist:5f8270b14dcc330f1933541709896a6d

Created March 22, 2022 13:39
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7 valent carbon SMILES to InChI
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gistfile1.txt
Testing a 7 valent carbon
SMILES_IN = C(C)(C)(C)(C)(C)(C)C
INCHI_OUT = InChI=1S/C8H21/c1-8(2,3,4,5,6)7/h1-7H3
*** Open Babel Warning in InChI code
#1 :Accepted unusual valence(s): C(7)
CDK yes
ChemDraw yes
OpenBabel yes
JChem (via MarvinJS) yes (https://marvinjs-demo.chemaxon.com/latest/)
EPAM Indigo yes (https://lifescience.opensource.epam.com/ketcher/demo/ketcher_2_3_remote.html) - "Structure contains 1 atom with bad valence"
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