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| """ | |
| Dictionary of common abbreviations used in chemical formulas | |
| A new 'element' is triggered by an upper case letter in the MolecularFormula class | |
| Additional entries can be added by using a unique trigger starting with an upper case letter and followed by lower case | |
| letters. | |
| Each new entry should be a dictionary giving the molecular formula | |
| """ | |
| abbrvs = { | |
| # common chemical abbreviations | |
| 'Ac': {'C': 2, 'H': 3, 'O': 1}, # acetyl | |
| 'Ar+': {'C': 25, 'H': 21, 'P': 1}, # phosphonium tagged aryl group | |
| 'Bn': {'C': 7, 'H': 7}, # benzyl | |
| 'Bu': {'C': 4, 'H': 8}, # butyl | |
| 'Cod': {'C': 8, 'H': 12}, # cyclooctadiene | |
| 'Cp': {'C': 5, 'H': 5}, # cyclopenadienyl | |
| 'Cp*': {'C': 10, 'H': 15}, # pentamethylcyclopentadienyl | |
| 'Cy': {'C': 6, 'H': 11}, # cyclohexyl | |
| 'Et': {'C': 2, 'H': 4}, # ethyl | |
| 'Dba': {'C': 17, 'H': 14, 'O': 1}, # dibenzylideneacetone | |
| 'Dbu': {'C': 9, 'H': 16, 'N': 2}, # 1,8-diazabicycloundec-7-ene | |
| 'Dmf': {'C': 3, 'H': 7, 'N': 1, 'O': 1}, # dimethylformamide | |
| 'Dppm': {'C': 25, 'H': 22, 'P': 2}, # bis(diphenylphosphino)methane | |
| 'Dppe': {'C': 26, 'H': 24, 'P': 2}, # bis(diphenylphosphino)ethane | |
| 'Dppp': {'C': 27, 'H': 26, 'P': 2}, # bis(diphenylphosphino)propane | |
| 'L': {'C': 18, 'H': 15, 'P': 1}, # triphenylphosphine | |
| 'Im+': {'C': 11, 'H': 12, 'N': 2}, # imidazolium tagged aryl group | |
| 'Me': {'C': 1, 'H': 3}, # methyl | |
| 'Mes': {'C': 9, 'H': 12}, # mesitylene | |
| 'Ph': {'C': 6, 'H': 5}, # phenyl | |
| 'Pr': {'C': 3, 'H': 6}, # propyl | |
| 'Py': {'C': 5, 'H': 5, 'N': 1}, # pyridine | |
| 'Tf': {'C': 1, 'F': 3, 'O': 2, 'S': 1}, # trifluoromethanesulfonyl | |
| 'Thf': {'C': 4, 'H': 8, 'O': 1}, # tetrahydrofuran | |
| 'Tol': {'C': 7, 'H': 7}, # tolyl | |
| 'Tr': {'C': 19, 'H': 15}, # triphenylmethyl | |
| # amino acids (assumes in polypeptide form; subtracting 1 O and 2 H from each) | |
| 'Ala': {'C': 3, 'H': 5, 'N': 1, 'O': 1}, # alanine | |
| 'Arg': {'C': 6, 'H': 11, 'N': 4, 'O': 1}, # arginine | |
| 'Asn': {'C': 4, 'H': 6, 'N': 2, 'O': 2}, # asparagine | |
| 'Asp': {'C': 4, 'H': 5, 'N': 1, 'O': 3}, # aspartic acid | |
| 'Cys': {'C': 3, 'H': 5, 'N': 1, 'O': 1, 'S': 1}, # cysteine | |
| 'Gln': {'C': 5, 'H': 8, 'N': 2, 'O': 1}, # glutamine | |
| 'Glu': {'C': 5, 'H': 7, 'N': 1, 'O': 3}, # glutamic acid | |
| 'Gly': {'C': 2, 'H': 3, 'N': 1, 'O': 1}, # glycine | |
| 'His': {'C': 6, 'H': 7, 'N': 3, 'O': 1}, # histidine | |
| 'Ile': {'C': 6, 'H': 11, 'N': 1, 'O': 1}, # isoleucine | |
| 'Leu': {'C': 6, 'H': 11, 'N': 1, 'O': 1}, # leucine | |
| 'Lys': {'C': 6, 'H': 12, 'N': 2, 'O': 1}, # lysine | |
| 'Met': {'C': 5, 'H': 9, 'N': 1, 'O': 1, 'S': 1}, # methionine | |
| 'Phe': {'C': 9, 'H': 9, 'N': 1, 'O': 1}, # phenylalanine | |
| 'Pro': {'C': 5, 'H': 7, 'N': 1, 'O': 1}, # proline | |
| 'Ser': {'C': 3, 'H': 5, 'N': 1, 'O': 2}, # serine | |
| 'Thr': {'C': 4, 'H': 7, 'N': 1, 'O': 2}, # threonine | |
| 'Trp': {'C': 11, 'H': 10, 'N': 2, 'O': 1}, # tryptophan | |
| 'Tyr': {'C': 9, 'H': 9, 'N': 1, 'O': 2}, # tryosine | |
| 'Val': {'C': 5, 'H': 9, 'N': 1, 'O': 1}, # valine | |
| } | |