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hydrogen bonds

herbert_bernstein (yaya@aip.org)
Mon, 6 May 96 17:51:15 EDT 

There does not seem to be any way to specify the hydrogen atom
participating in a hydrogen bond.  While not important for most
structures, some do have hydrogens.  May I suggest allowing
the value "hydrogen" for _struct_conn.ptnr1_role and for
_struct_conn.ptnr2_role, and to make it the practice to
provide three connections for hydrogen bonds for which the
hydrogen is specified:  donor-acceptor, donor-hydrogen, and
hydrogen-acceptor.  This would ensure that bond searches would
not respond with false negatives on such structures.