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.