static void Main(string[] args)
{
OBConversion obconv = new OBConversion();
obconv.SetInFormat("smi");
OBMol mol = new OBMol();
obconv.ReadString(mol, "CCC");
System.Console.WriteLine(mol.GetMolWt());
//System.Console.ReadKey();
}
public MoleculeBase BuildMoleculeBase()
{
return(new MoleculeBase
{
MolStat = GetMolStat(),
Fp2 = GetFP("FP2"),
Fp4 = GetFP("FP4"),
Mass = mol.GetMolWt(),
Formula = mol.GetFormula(),
ExactMass = mol.GetExactMass(),
Charge = (short)mol.GetTotalCharge(),
InChI = GetInChI(),
InChIKey = GetInChIKey(),
MolFile = GetMolFileText(),
IsomericSmiles = GetISOMericSmiles().TrimEnd(),
CanonicSmiles = GetCanonicalSmiles().TrimEnd(),
});
}
