getMolecule              package:Rdisop              R Documentation

_C_a_l_c_u_l_a_t_e _m_a_s_s _a_n_d _i_s_o_t_o_p_e _i_n_f_o_r_m_a_t_i_o_n _f_o_r _a _m_o_l_e_c_u_l_e _g_i_v_e_n _a_s _s_u_m _f_o_r_m_u_l_a

_D_e_s_c_r_i_p_t_i_o_n:

     Parse the sum formula and calculate the theoretical exact mass and
     the isotope distribution.

_U_s_a_g_e:

     getMolecule(formula, elements = NULL, z = 0)
     getMass(molecule)
     getFormula(molecule)
     getIsotope(molecule, index)
     getScore(molecule)
     getValid(molecule)

_A_r_g_u_m_e_n_t_s:

 formula: Sum formula

elements: list of allowed chemical elements, defaults to full periodic
          system of elements

       z: charge z of molecule for exact mass calculation

molecule: an initialized molecule as returned by getMolecule() or the
          decomposeMass() and decomposeIsotope() functions

   index: return the n-th isotope mass/abundance pair of the molecule

_D_e_t_a_i_l_s:

     getMolecule() Parse the sum formula and calculate the theoretical
     exact mass and the isotope distribution. For a given element,
     return the different mass values.

_V_a_l_u_e:

getMolecule: A list with the elements

     _f_o_r_m_u_l_a repeated sum formula

     _m_a_s_s exact mass of molecule


     _s_c_o_r_e probability, for given molecules a dummy value which is
          always 1.0


     _v_a_l_i_d result of neutrogen rule check


     _i_s_o_t_o_p_e_s a list of isotopes 

getMass, getFormula and getScore: return the mass of the molecule as
          string or real value

_A_u_t_h_o_r(_s):

     Steffen Neumann <sneumann@IPB-Halle.DE>

_R_e_f_e_r_e_n_c_e_s:

     For a description of the underlying IMS see: WABI Paper

_E_x_a_m_p_l_e_s:

     # For Ethanol:
     getMolecule("C2H6O")

