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1
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1 NAME
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2 SortSDFiles.pl - Sort SDFile(s) using values for a data field
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3
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4 SYNOPSIS
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5 SortSDFiles.pl SDFile(s)...
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6
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7 SortSDFiles.pl [-d, --detail infolevel] [-h, --help] [-k, --key *SD data
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8 field name*] [--keydata numeric | alphanumeric] [-o, --overwrite] [-r,
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9 --root rootname] [-s, --sort ascending | descending] [-w, --workingdir
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10 dirname] SDFile(s)...
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11
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12 DESCRIPTION
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13 Sort *SDFile(s)* using values for a specified data field name key. Only
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14 one SD data field name key can be specified for sorting. In an event of
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15 conflict during sorting process, two similar values for a SD data field
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16 name key are simply transferred to output files in order of their
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17 presence in input files. Additionally, compound records with no data
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18 field name, empty field values, or field values containing multiple
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19 lines are simply placed at the end. The file names are separated by
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20 space.The valid file extensions are *.sdf* and *.sd*. All other file
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21 names are ignored. All the SD files in a current directory can be
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22 specified either by **.sdf* or the current directory name.
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23
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24 OPTIONS
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25 -d, --detail *infolevel*
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26 Level of information to print about compound records being ignored.
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27 Default: *1*. Possible values: *1, 2 or 3*.
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28
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29 -h, --help
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30 Print this help message.
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31
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32 -k, --key *SD data field name*
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33 *SDFile(s)* data field name used for sorting compound records.
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34 Default value: *first data field name*. Compound records with no
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35 *sdfieldname*, empty field values, field values containing multiple
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36 lines, or field values inappropriate for sorting are simply placed
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37 at the end.
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38
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39 --keydata *numeric | alphanumeric*
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40 Data type for *sdfieldname* values. Possible values: *numeric or
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41 alphanumeric*. Default value: *numeric*. For *alphanumeric* data
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42 values, comparison is case insensitive.
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43
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44 -o, --overwrite
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45 Overwrite existing files.
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46
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47 -r, --root *rootname*
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48 New SD file name is generated using the root: <Root>.<Ext>. Default
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49 new file name: <InitialSDFileName>SortedByDataField.<Ext>. This
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50 option is ignored for multiple input files.
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51
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52 -s, --sort *ascending | descending*
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53 Sorting order for SD data field values. Possible values: *ascending
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54 or descending*. Default value: *ascending*.
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55
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56 -w, --workingdir *dirname*
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57 Location of working directory. Default: current directory.
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58
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59 EXAMPLES
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60 To perform numerical sort in ascending order using first data field
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61 values and generate a new SD file NewSample1.sdf, type:
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62
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63 % SortSDFiles.pl -o -r NewSample1 Sample1.sdf
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64
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65 To perform numerical sort in descending order using MolWeight data field
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66 and generate a new SD text file NewSample1.sdf, type:
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67
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68 % SortSDFiles.pl -k MolWeight --keydata numeric -s descending
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69 -r NewSample1 -o Sample1.sdf
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70
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71 AUTHOR
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72 Manish Sud <msud@san.rr.com>
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73
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74 SEE ALSO
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75 JoinSDFiles.pl, MergeTextFilesWithSD.pl, SplitSDFiles.pl,
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76 SDFilesToHTML.pl
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77
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78 COPYRIGHT
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79 Copyright (C) 2015 Manish Sud. All rights reserved.
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80
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81 This file is part of MayaChemTools.
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82
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83 MayaChemTools is free software; you can redistribute it and/or modify it
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84 under the terms of the GNU Lesser General Public License as published by
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85 the Free Software Foundation; either version 3 of the License, or (at
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86 your option) any later version.
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87
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