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comparison docs/scripts/txt/SortSDFiles.txt @ 0:4816e4a8ae95 draft default tip
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author | deepakjadmin |
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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 |