The easy part is adding the water. The hard part is to put it where you
want.
Given two OBMols, one for the molecule and one for the water, you can just
add them together with mol += watermol. This copies the watermol to the
"end" of mol. All you then need to do is set the x, y and z coordinates o
Hi I'm wondering if it anyone knows how to add hydrogen-bonding water to
molecules at specific sites. In addition, it would be useful to distinguish
whether the water is acting as a H-bond acceptor or H-bond donor.
There are several openbabel cpp functions that seem relevant, especially in
mcdlut
