bool OBBond::IsTertiaryAmide()
{
OBAtom *c,*n;
c = n = NULL;
// Look for C-N bond
if (_bgn->GetAtomicNum() == 6 && _end->GetAtomicNum() == 7)
{
c = (OBAtom*)_bgn;
n = (OBAtom*)_end;
}
if (_bgn->GetAtomicNum() == 7 && _end->GetAtomicNum() == 6)
{
c = (OBAtom*)_end;
n = (OBAtom*)_bgn;
}
if (!c || !n) return(false);
if (GetBondOrder() != 1) return(false);
if (n->GetImplicitValence() != 3) return(false);
// Make sure that N is connected to three non-H atoms
if (n->GetHvyValence() != 3) return(false);
// Make sure C is attached to =O
OBBond *bond;
vector<OBBond*>::iterator i;
for (bond = c->BeginBond(i); bond; bond = c->NextBond(i))
{
if (bond->IsCarbonyl()) return(true);
}
return(false);
}
bool OBBond::IsEster()
{
OBAtom *a1,*a2;
a1 = a2 = NULL;
if (_bgn->GetAtomicNum() == 6 && _end->GetAtomicNum() == 8)
{
a1 = (OBAtom*)_bgn;
a2 = (OBAtom*)_end;
}
if (_bgn->GetAtomicNum() == 8 && _end->GetAtomicNum() == 6)
{
a1 = (OBAtom*)_end;
a2 = (OBAtom*)_bgn;
}
if (!a1 || !a2)
return(false);
if (GetBO() != 1)
return(false);
OBBond *bond;
vector<OBBond*>::iterator i;
for (bond = a1->BeginBond(i);bond;bond = a1->NextBond(i))
if (bond->IsCarbonyl())
return(true);
return(false);
}
bool OBBond::IsSecondaryAmide()
{
OBAtom *c,*n;
c = n = NULL;
// Look for C-N bond
if (_bgn->GetAtomicNum() == 6 && _end->GetAtomicNum() == 7)
{
c = (OBAtom*)_bgn;
n = (OBAtom*)_end;
}
if (_bgn->GetAtomicNum() == 7 && _end->GetAtomicNum() == 6)
{
c = (OBAtom*)_end;
n = (OBAtom*)_bgn;
}
if (!c || !n) return(false);
if (GetBondOrder() != 1) return(false);
if (TotalNumberOfBonds(n) != 3) return false; // must be a degree 3 nitrogen
// Make sure that N is connected to two non-H atoms
if (n->GetHvyValence() != 2) return(false);
// Make sure C is attached to =O
OBBond *bond;
vector<OBBond*>::iterator i;
for (bond = c->BeginBond(i); bond; bond = c->NextBond(i))
{
if (bond->IsCarbonyl()) return(true);
}
return(false);
}
