Difference between revisions of "--sort"

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Revision as of 15:17, 26 February 2010

[Introduced in OpenBabel version 2.3.0]

The --sort option is used to output molecules ordered by the value of a descriptor:

 babel infile.xxx outfile.xxx --sort desc

If the descriptor desc provides a numerical value, the molecule with the smallest value is output first. For descriptors which provide a string output the order is alphabetical, but for the inchi descriptor a more chemically informed order is used (e.g. "CH4" is before than "C2H6", "CH4" is less than "ClH" hydrogen chloride).

The order can be reversed by preceding the descriptor name with '~', e.g.

 babel infile.xxx outfile .yyy --sort ~logP

As a shortcut, the value of the descriptor can be appended to the molecule name by adding a '+' to the descriptor, e.g.

 babel aromatics.smi -osmi --sort ~MW+
  c1ccccc1C=C	styrene 104.149
  c1ccccc1C	toluene 92.1384
  c1ccccc1	benzene 78.1118