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1
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1 NAME
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2 SplitSDFiles.pl - Split SDFile(s) into multiple SD files
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3
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4 SYNOPSIS
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5 SplitSDFiles.pl SDFile(s)...
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6
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7 SplitSDFiles.pl [-c, --CmpdsMode DataField | MolName | RootPrefix] [-d,
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8 --DataField DataFieldName] [-h, --help] [-m, --mode Cmpds | Files] [-n,
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9 --numfiles number] [--numcmpds number] [-o, --overwrite] [-r, --root
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10 rootname] [-w,--workingdir dirname] SDFile(s)...
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11
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12 DESCRIPTION
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13 Split *SDFile(s)* into multiple SD files. Each new SDFile contains a
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14 compound subset of similar size from the initial file. Multiple
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15 *SDFile(s)* names are separated by space. The valid file extensions are
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16 *.sdf* and *.sd*. All other file names are ignored. All the SD files in
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17 a current directory can be specified either by **.sdf* or the current
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18 directory name.
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19
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20 OPTIONS
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21 -c, --CmpdsMode *DataField | MolName | RootPrefix*
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22 This option is only used during *Cmpds* value of <-m, --mode> option
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23 with specified --numcmpds value of 1.
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24
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25 Specify how to generate new file names during *Cmpds* value of <-m,
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26 --mode> option: use *SDFile(s)* datafield value or molname line for
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27 a specific compound; generate a sequential ID using root prefix
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28 specified by -r, --root option.
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29
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30 Possible values: *DataField | MolName | RootPrefix | RootPrefix*.
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31 Default: *RootPrefix*.
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32
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33 For empty *MolName* and *DataField* values during these specified
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34 modes, file name is automatically generated using *RootPrefix*.
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35
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36 For *RootPrefix* value of -c, --CmpdsMode option, new file names are
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37 generated using by appending compound record number to value of -r,
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38 --root option. For example: *RootName*Cmd<RecordNumber>.sdf.
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39
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40 Allowed characters in file names are: a-zA-Z0-9_. All other
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41 characters in datafield values, molname line, and root prefix are
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42 ignore during generation of file names.
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43
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44 -d, --DataField *DataFieldName*
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45 This option is only used during *DataField* value of <-c,
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46 --CmpdsMode> option.
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47
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48 Specify *SDFile(s)* datafield label name whose value is used for
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49 generation of new file for a specific compound. Default value:
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50 *None*.
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51
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52 -h, --help
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53 Print this help message.
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54
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55 -m, --mode *Cmpds | Files*
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56 Specify how to split *SDFile(s)*: split into files with each file
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57 containing specified number of compounds or split into a specified
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58 number of files.
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59
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60 Possible values: *Cmpds | Files*. Default: *Files*.
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61
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62 For *Cmpds* value of -m, --mode option, value of --numcmpds option
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63 determines the number of new files. And value of -n, --numfiles
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64 option is used to figure out the number of new files for *Files*
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65 value of -m, --mode option.
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66
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67 -n, --numfiles *number*
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68 Number of new files to generate for each *SDFile(s)*. Default: *2*.
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69
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70 This value is only used during *Files* value of -m, --mode option.
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71
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72 --numcmpds *number*
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73 Number of compounds in each new file corresponding to each
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74 *SDFile(s)*. Default: *1*.
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75
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76 This value is only used during *Cmpds* value of -m, --mode option.
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77
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78 -o, --overwrite
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79 Overwrite existing files.
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80
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81 -r, --root *rootname*
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82 New SD file names are generated using the root:
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83 <Root>Part<Count>.sdf. Default new file names: <InitialSDFileName>
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84 Part<Count>.sdf. This option is ignored for multiple input files.
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85
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86 -w,--workingdir *dirname*
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87 Location of working directory. Default: current directory.
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88
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89 EXAMPLES
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90 To split each SD file into 5 new SD files, type:
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91
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92 % SplitSDFiles.pl -n 5 -o Sample1.sdf Sample2.sdf
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93 % SplitSDFiles.pl -n 5 -o *.sdf
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94
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95 To split Sample1.sdf into 10 new NewSample*.sdf files, type:
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96
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97 % SplitSDFiles.pl -m Files -n 10 -r NewSample -o Sample1.sdf
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98
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99 To split Sample1.sdf into new NewSample*.sdf files containing maximum of
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100 5 compounds in each file, type:
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101
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102 % SplitSDFiles.pl -m Cmpds --numcmpds 5 -r NewSample -o Sample1.sdf
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103
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104 To split Sample1.sdf into new SD files containing one compound each with
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105 new file names corresponding to molname line, type:
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106
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107 % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c MolName -o Sample1.sdf
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108
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109 To split Sample1.sdf into new SD files containing one compound each with
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110 new file names corresponding to value of datafield MolID, type:
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111
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112 % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c DataField -d MolID
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113 -o Sample1.sdf
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114
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115 AUTHOR
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116 Manish Sud <msud@san.rr.com>
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117
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118 SEE ALSO
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119 InfoSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl
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120
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121 COPYRIGHT
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122 Copyright (C) 2015 Manish Sud. All rights reserved.
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123
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124 This file is part of MayaChemTools.
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125
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126 MayaChemTools is free software; you can redistribute it and/or modify it
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127 under the terms of the GNU Lesser General Public License as published by
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128 the Free Software Foundation; either version 3 of the License, or (at
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129 your option) any later version.
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130
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