public CustomMolecule(SmallMoleculeLibraryAttributes libraryAttributes)
: this(libraryAttributes.ChemicalFormula, libraryAttributes.MoleculeName, libraryAttributes.CreateMoleculeID())
{
Assume.IsFalse(libraryAttributes.IsEmpty);
}
public static CustomMolecule FromSmallMoleculeLibraryAttributes(SmallMoleculeLibraryAttributes libraryAttributes)
{
Assume.IsFalse(libraryAttributes.IsEmpty);
SmallMoleculeLibraryAttributes.ParseMolecularFormulaOrMassesString(libraryAttributes.ChemicalFormulaOrMassesString, out var formula, out var monoMass, out var averageMass);
return(new CustomMolecule(formula, monoMass, averageMass, libraryAttributes.MoleculeName, libraryAttributes.CreateMoleculeID()));
}