void
hAccFuncCalc(OpenBabel::OBMol* mol, Pharmacophore* pharmacophore)
{
// Create for every hydrogen acceptor a pharmacophore point
std::vector<OpenBabel::OBAtom*>::iterator ai;
for (OpenBabel::OBAtom* atom = mol->BeginAtom(ai); atom; atom = mol->NextAtom(ai))
{
if (atom->GetAtomicNum() == 7 || atom->GetAtomicNum() == 8)
{
if (atom->GetFormalCharge() <= 0)
{
if(_hAccDelocalized(atom) || (_hAccCalcAccSurf(atom) < 0.02))
{
continue;
}
PharmacophorePoint p;
p.func = HACC;
p.point.x = atom->x();
p.point.y = atom->y();
p.point.z = atom->z();
p.hasNormal = true;
p.alpha = funcSigma[HACC];
p.normal = _hAccCalcNormal(atom);
pharmacophore->push_back(p);
}
}
}
}
void
hDonFuncCalc(OpenBabel::OBMol* mol, Pharmacophore* pharmacophore)
{
// Create for every hydrogen donor a pharmacophore point
std::vector<OpenBabel::OBAtom*>::iterator ai;
for (OpenBabel::OBAtom* a = mol->BeginAtom(ai); a; a = mol->NextAtom(ai))
{
if (a->GetAtomicNum() == 7 || a->GetAtomicNum() == 8)
{
if (a->GetFormalCharge() >= 0 && ((a->GetImplicitValence() - a->GetHvyValence()) !=0))
{
PharmacophorePoint p;
p.func = HDON;
p.point.x = a->x();
p.point.y = a->y();
p.point.z = a->z();
p.hasNormal = true;
p.alpha = funcSigma[HDON];
p.normal = _hDonCalcNormal(a);
pharmacophore->push_back(p);
}
}
}
}