/// <summary>
/// Count bonds connecting two heavy atoms
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static int GetHeavyBondCount(IAtomContainer mol)
{
int hbCnt = 0;
for (int bi = 0; bi < mol.getBondCount(); bi++)
{
IBond b = mol.getBond(bi);
if (b.getAtomCount() != 2)
{
continue;
}
IAtom a = b.getAtom(0); // first atom
if (a.getAtomicNumber().intValue() == 1 || // do not count hydrogens
a.getSymbol().Equals("H"))
{
a = b.getAtom(1); // second atom
}
if (a.getAtomicNumber().intValue() == 1 || // do not count hydrogens
a.getSymbol().Equals("H"))
{
continue;
}
hbCnt++;
}
return(hbCnt);
}
/// <summary>
/// GetHeavyAtomCount
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static int GetHeavyAtomCount(IAtomContainer mol)
{
int haCnt = 0;
for (int ai = 0; ai < mol.getAtomCount(); ai++)
{
IAtom atom = mol.getAtom(ai);
if (atom.getAtomicNumber().intValue() == 1 || // do not count hydrogens
atom.getSymbol().Equals("H"))
{
continue;
}
else
{
haCnt++;
}
}
return(haCnt);
}
