schrodinger.application.matsci.atomicsymbols module¶

The full set of atomic symbols and characters that begin atomic symbols.

schrodinger.application.matsci.atomicsymbols.ATOMIC_SYMBOLS = {'Tl', 'Be', 'Er', 'K', 'Db', 'Md', 'Ca', 'Ra', 'Rb', 'Pa', 'V', 'Ir', 'Sg', 'Mo', 'Sm', 'Hg', 'Ac', 'Cm', 'Re', 'Au', 'Fm', 'P', 'At', 'Cn', 'Rf', 'Ga', 'Rh', 'Cs', 'Rg', 'U', 'Ta', 'Y', 'Bi', 'Bk', 'Ti', 'Te', 'Uuo', 'Ne', 'Al', 'Fe', 'Gd', 'Mg', 'Xe', 'Cd', 'Zr', 'Pt', 'La', 'B', 'Ba', 'Pu', 'I', 'Yb', 'Lu', 'DU', 'Mt', 'Ni', 'Uup', 'Pm', 'Uus', 'Ce', 'Ge', 'Sb', 'Bh', 'Pb', 'Lr', 'Dy', 'Fr', 'F', 'No', 'Pd', 'Es', 'Nd', 'Li', 'O', 'S', 'Uut', 'Nb', 'Sr', 'He', 'H', 'Os', 'Hf', 'Cu', 'Tc', 'Se', 'Tm', 'Rn', 'Np', 'Cf', 'Sc', 'Ag', 'Hs', 'Ar', 'Mn', 'C', 'Fl', 'W', 'Ho', 'Th', 'Ru', 'Tb', 'Zn', 'Na', 'Kr', 'Cl', 'As', 'Si', 'Cr', 'Co', 'N', 'Ds', 'Sn', 'In', 'Am', 'Eu', 'Lv', 'Pr', 'Br', 'Po'}¶: All known atomic symbols

schrodinger.application.matsci.atomicsymbols.SYMBOL_START = {'E', 'F', 'D', 'M', 'T', 'K', 'C', 'W', 'O', 'S', 'V', 'R', 'B', 'X', 'I', 'H', 'P', 'N', 'A', 'L', 'G', 'U', 'Y', 'Uu', 'Z'}¶: All partial atomic symbols - useful for LineEdit validations

schrodinger.application.matsci.atomicsymbols.TM_METAL_LIST = [21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 10, 108, 109, 110, 111, 112]¶: List of atomic numbers of transition metal atoms

schrodinger.application.matsci.atomicsymbols.TM_METAL_SET = {10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112}¶: Set of atomic numbers of transition metal atoms