Timeline for Are atom coordinates in molfile necessary to produce a valid InChI identifier
Current License: CC BY-SA 4.0
2 events
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| Mar 6, 2021 at 8:40 | comment | added | Buttonwood |
For a simple compound like benzoic acid, OpenBabel certainly accepts the SMILES string containing no coordinate information at all as sufficient input to reply to obabel -:'O=C(O)c1ccccc1' -oinchi by InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9), too. Of course SMILES simplify and thus possess limitations in representing a structure uniquely and unambiguously, thus the restraining «for a simple compound» at the beginning.
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| Mar 6, 2021 at 8:04 | history | answered | Paul Jurczak | CC BY-SA 4.0 |