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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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1 NAME
2 SortSDFiles.pl - Sort SDFile(s) using values for a data field
3
4 SYNOPSIS
5 SortSDFiles.pl SDFile(s)...
6
7 SortSDFiles.pl [-d, --detail infolevel] [-h, --help] [-k, --key *SD data
8 field name*] [--keydata numeric | alphanumeric] [-o, --overwrite] [-r,
9 --root rootname] [-s, --sort ascending | descending] [-w, --workingdir
10 dirname] SDFile(s)...
11
12 DESCRIPTION
13 Sort *SDFile(s)* using values for a specified data field name key. Only
14 one SD data field name key can be specified for sorting. In an event of
15 conflict during sorting process, two similar values for a SD data field
16 name key are simply transferred to output files in order of their
17 presence in input files. Additionally, compound records with no data
18 field name, empty field values, or field values containing multiple
19 lines are simply placed at the end. The file names are separated by
20 space.The valid file extensions are *.sdf* and *.sd*. All other file
21 names are ignored. All the SD files in a current directory can be
22 specified either by **.sdf* or the current directory name.
23
24 OPTIONS
25 -d, --detail *infolevel*
26 Level of information to print about compound records being ignored.
27 Default: *1*. Possible values: *1, 2 or 3*.
28
29 -h, --help
30 Print this help message.
31
32 -k, --key *SD data field name*
33 *SDFile(s)* data field name used for sorting compound records.
34 Default value: *first data field name*. Compound records with no
35 *sdfieldname*, empty field values, field values containing multiple
36 lines, or field values inappropriate for sorting are simply placed
37 at the end.
38
39 --keydata *numeric | alphanumeric*
40 Data type for *sdfieldname* values. Possible values: *numeric or
41 alphanumeric*. Default value: *numeric*. For *alphanumeric* data
42 values, comparison is case insensitive.
43
44 -o, --overwrite
45 Overwrite existing files.
46
47 -r, --root *rootname*
48 New SD file name is generated using the root: <Root>.<Ext>. Default
49 new file name: <InitialSDFileName>SortedByDataField.<Ext>. This
50 option is ignored for multiple input files.
51
52 -s, --sort *ascending | descending*
53 Sorting order for SD data field values. Possible values: *ascending
54 or descending*. Default value: *ascending*.
55
56 -w, --workingdir *dirname*
57 Location of working directory. Default: current directory.
58
59 EXAMPLES
60 To perform numerical sort in ascending order using first data field
61 values and generate a new SD file NewSample1.sdf, type:
62
63 % SortSDFiles.pl -o -r NewSample1 Sample1.sdf
64
65 To perform numerical sort in descending order using MolWeight data field
66 and generate a new SD text file NewSample1.sdf, type:
67
68 % SortSDFiles.pl -k MolWeight --keydata numeric -s descending
69 -r NewSample1 -o Sample1.sdf
70
71 AUTHOR
72 Manish Sud <msud@san.rr.com>
73
74 SEE ALSO
75 JoinSDFiles.pl, MergeTextFilesWithSD.pl, SplitSDFiles.pl,
76 SDFilesToHTML.pl
77
78 COPYRIGHT
79 Copyright (C) 2015 Manish Sud. All rights reserved.
80
81 This file is part of MayaChemTools.
82
83 MayaChemTools is free software; you can redistribute it and/or modify it
84 under the terms of the GNU Lesser General Public License as published by
85 the Free Software Foundation; either version 3 of the License, or (at
86 your option) any later version.
87