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For the calculation of masses in Open Babel where is the table of atomic masses sourced from?

Asked by [ Editor ] , Edited by Egon Willighagen [ Admin ]

For the calculation of masses in Open Babel where is the table of atomic masses sourced from?

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matteo floris [ Editor ]

From the element.txt file (in my installation of Openbabel is found at /usr/local/share/openbabel/2.3.0/);


##############################################################################
#                                                                            #
#                       Open Babel file: element.txt                         #
#                                                                            #
#  Some portions Copyright © 2001-2009 Geoffrey R. Hutchison               #
#  Part of the Open Babel package, under the GNU General Public License (GPL)#
#                                                                            #
#  Created from the Blue Obelisk Cheminformatics Data Repository             #
#  Direct Source: http://www.blueobelisk.org/                                #
#  (includes furhter bibliographic citation information)                     #
#                                                                            #
#  Allred and Rochow Electronegativity from:                                 #
#                                                                            #
#  Columns represent:  (used by data.cpp:OBElementTable and OBElement)       #
#   – atomic number (used as an index to the vector as well)                 #
#   – elemental symbol                                                       #
#   – Allred and Rochow electronegativity  0.0 if unknown                    #
#   – covalent radii (in Angstrom)         1.6 if unknown                    #
#       from http://dx.doi.org/10.1039/b801115j                              #
#   – “bond order” radii — ignored, but included for compatibility          #
#   – van der Waals radii (in Angstrom)    2.0 if unknown                    #
#       from http://dx.doi.org/10.1021/jp8111556                             #
#   – maximum bond valence                 6 if unknown                      #
#   – IUPAC recommended atomic masses (in amu)                               #
#   – Pauling electronegativity            0.0 if unknown                    #
#   – ionization potential (in eV)         0.0 if unknown                    #
#   – electron affinity (in eV)            0.0 if unknown                    #
#   – RGB values (defaults for visualization)                                #
#   – element name (in English)                                              #
#                                                                            #
##############################################################################

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