[OTDev] IBMC QNA\MNA services
Christoph Helma helma at in-silico.chWed Dec 22 13:42:48 CET 2010
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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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