| Re: HBD/HBA [message #1865 is a reply to message #1863] |
Mon, 06 March 2023 23:28   |
nbehrnd
Messages: 215
Registered: June 2019
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Senior Member |
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Initially for curiosity, I submitted a few simple molecules to the assignment to H-bond donors, and acceptors
DW assigns last entry 6, diacetamide, 3 acceptors and 1 donor. This contrasts to Etter's paper[1] with two accptors and one donor only.
Do follow medicinal chemistry and solid state chemistry/crystallography different conventions here?
With regards,
Norwid
[1] Etter, M. C. Encoding and decoding hydrogen-bond patterns of organic compounds. Acc. Chem. Res. 1990, 23, 120-126 (DOI https://doi.org/10.1021/ar00172a005).
[2] Etter, M. C.; MacDonald, J. C.; Bernstein, J. Graph Set Analysis of Hydrogen-Bond Patterns in Organic Crystals. Acta Cryst. B 1990, 46, 256-262 (DOI
https://doi.org/10.1107/S0108768189012929)
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