Exemple #1
0
        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()));
        }
Exemple #2
0
 public SmallMoleculeLibraryAttributes GetSmallMoleculeLibraryAttributes()
 {
     return(SmallMoleculeLibraryAttributes.Create(Name, Formula,
                                                  MonoisotopicMass, AverageMass, // In case forumla is empty
                                                  AccessionNumbers.GetInChiKey(), AccessionNumbers.GetNonInChiKeys()));
 }