public PartialTChargeMMFF94Descriptor(IAtomContainer container)
{
foreach (var atom in container.Atoms)
{
if (atom.ImplicitHydrogenCount == null || atom.ImplicitHydrogenCount != 0)
{
throw new CDKException("Hydrogens must be explicit for MMFF charge calculation");
}
}
clonedContainer = (IAtomContainer)container.Clone();
var mmff = new Mmff();
if (!mmff.AssignAtomTypes(clonedContainer))
{
Trace.TraceWarning("One or more atoms could not be assigned an MMFF atom type");
}
mmff.PartialCharges(clonedContainer);
mmff.ClearProps(clonedContainer);
this.container = container;
}
