I am using the following snippet to calculate the counts of hydrogen bond donors and acceptors:
private ChemJEP hBondAcceptorCountEvaluator;
private ChemJEP hBondDonorCountEvaluator;
Evaluator evaluator = new Evaluator();
hBondAcceptorCountEvaluator = evaluator.compile("acceptorCount()", MolContext.class);
hBondDonorCountEvaluator = evaluator.compile("donorCount()", MolContext.class);
MolContext molContext = new MolContext(molecule);
hBondAcceptorCount = (int) hBondAcceptorCountEvaluator.evaluate_double(molContext);
hBondDonorCount = (int) hBondDonorCountEvaluator.evaluate_double(molContext);
However, I am also interested in determining the locations of the hydrogen bond donors and acceptors. Presumably there is some pattern running in the evaluator that locates these sites, before simply returning the total count. Is it possible to return the hydrogen bond donor/acceptor locations using ChemJEP and/or Evaluator, or even some other ChemAxon API?
PS. I understand that without first cleaning the molecule, there will be no coordinates assigned to the atoms, and so there would also likely be no coordinates assigned to the hydrogen bond donor/acceptor sites. I am also using the Cleaner to generate 3D coordinates, so ideally, I would like to find the 3D coordinates of the hydrogen bond donor/acceptor sites. However, if it is possible to just locate the hydrogen bond donor/acceptor sites by reference to some atom or set of atoms, that would also be a workable solution.