[OTDev] IBMC QNA\MNA services

Christoph Helma helma at in-silico.ch
Wed Dec 22 13:42:48 CET 2010


Dear Dimitry,

Excerpts from Druzhilovsky's message of Wed Dec 22 12:09:52 +0100 2010:
> 
> Dear Christoph,
> 
> You have written:
> "I have ... suspect that some brackets around explicit hydrogens are misssing."
> 
> Explanation.
> The MNA descriptors:
> 
> HO

I was suggesting to provide MNA descriptors in SMARTS notation. I guess
that "CHHHN" stands for

  H
  |
H-C-N
  |
  H

which would translate to the SMARTS string "[H]C([H])([H])N".

Best regards,
Christoph



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