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 mcdlutil.cpp: addFragment addAsTemplate As their name implies. They add a fragment to a molecule. In this case the fragment would be the water. However, I don't know how to use these functions. -- Sent from: http://forums.openbabel.org/General-discussion-f3090658.html ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
