protected const string massFormatRegex = @"(?:[a-z][a-z]+)\s+\[([+-]?\d*\.\d+)(?![-+0-9\.])\/([+-]?\d*\.\d+)(?![-+0-9\.])\]"; // Not L10N
public SmallMoleculeLibraryAttributes GetSmallMoleculeLibraryAttributes()
{
return(SmallMoleculeLibraryAttributes.Create(Name, Formula,
AccessionNumbers.GetInChiKey(), AccessionNumbers.GetNonInChiKeys()));
}
public SmallMoleculeLibraryAttributes GetSmallMoleculeLibraryAttributes()
{
return(SmallMoleculeLibraryAttributes.Create(Name, Formula,
MonoisotopicMass, AverageMass, // In case forumla is empty
AccessionNumbers.GetInChiKey(), AccessionNumbers.GetNonInChiKeys()));
}
