diff docs/scripts/txt/SplitSDFiles.txt @ 0:4816e4a8ae95 draft default tip

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+++ b/docs/scripts/txt/SplitSDFiles.txt	Wed Jan 20 09:23:18 2016 -0500
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+NAME
+    SplitSDFiles.pl - Split SDFile(s) into multiple SD files
+
+SYNOPSIS
+    SplitSDFiles.pl SDFile(s)...
+
+    SplitSDFiles.pl [-c, --CmpdsMode DataField | MolName | RootPrefix] [-d,
+    --DataField DataFieldName] [-h, --help] [-m, --mode Cmpds | Files] [-n,
+    --numfiles number] [--numcmpds number] [-o, --overwrite] [-r, --root
+    rootname] [-w,--workingdir dirname] SDFile(s)...
+
+DESCRIPTION
+    Split *SDFile(s)* into multiple SD files. Each new SDFile contains a
+    compound subset of similar size from the initial file. Multiple
+    *SDFile(s)* names are separated by space. The valid file extensions are
+    *.sdf* and *.sd*. All other file names are ignored. All the SD files in
+    a current directory can be specified either by **.sdf* or the current
+    directory name.
+
+OPTIONS
+    -c, --CmpdsMode *DataField | MolName | RootPrefix*
+        This option is only used during *Cmpds* value of <-m, --mode> option
+        with specified --numcmpds value of 1.
+
+        Specify how to generate new file names during *Cmpds* value of <-m,
+        --mode> option: use *SDFile(s)* datafield value or molname line for
+        a specific compound; generate a sequential ID using root prefix
+        specified by -r, --root option.
+
+        Possible values: *DataField | MolName | RootPrefix | RootPrefix*.
+        Default: *RootPrefix*.
+
+        For empty *MolName* and *DataField* values during these specified
+        modes, file name is automatically generated using *RootPrefix*.
+
+        For *RootPrefix* value of -c, --CmpdsMode option, new file names are
+        generated using by appending compound record number to value of -r,
+        --root option. For example: *RootName*Cmd<RecordNumber>.sdf.
+
+        Allowed characters in file names are: a-zA-Z0-9_. All other
+        characters in datafield values, molname line, and root prefix are
+        ignore during generation of file names.
+
+    -d, --DataField *DataFieldName*
+        This option is only used during *DataField* value of <-c,
+        --CmpdsMode> option.
+
+        Specify *SDFile(s)* datafield label name whose value is used for
+        generation of new file for a specific compound. Default value:
+        *None*.
+
+    -h, --help
+        Print this help message.
+
+    -m, --mode *Cmpds | Files*
+        Specify how to split *SDFile(s)*: split into files with each file
+        containing specified number of compounds or split into a specified
+        number of files.
+
+        Possible values: *Cmpds | Files*. Default: *Files*.
+
+        For *Cmpds* value of -m, --mode option, value of --numcmpds option
+        determines the number of new files. And value of -n, --numfiles
+        option is used to figure out the number of new files for *Files*
+        value of -m, --mode option.
+
+    -n, --numfiles *number*
+        Number of new files to generate for each *SDFile(s)*. Default: *2*.
+
+        This value is only used during *Files* value of -m, --mode option.
+
+    --numcmpds *number*
+        Number of compounds in each new file corresponding to each
+        *SDFile(s)*. Default: *1*.
+
+        This value is only used during *Cmpds* value of -m, --mode option.
+
+    -o, --overwrite
+        Overwrite existing files.
+
+    -r, --root *rootname*
+        New SD file names are generated using the root:
+        <Root>Part<Count>.sdf. Default new file names: <InitialSDFileName>
+        Part<Count>.sdf. This option is ignored for multiple input files.
+
+    -w,--workingdir *dirname*
+        Location of working directory. Default: current directory.
+
+EXAMPLES
+    To split each SD file into 5 new SD files, type:
+
+        % SplitSDFiles.pl -n 5 -o Sample1.sdf Sample2.sdf
+        % SplitSDFiles.pl -n 5 -o *.sdf
+
+    To split Sample1.sdf into 10 new NewSample*.sdf files, type:
+
+        % SplitSDFiles.pl -m Files -n 10 -r NewSample -o Sample1.sdf
+
+    To split Sample1.sdf into new NewSample*.sdf files containing maximum of
+    5 compounds in each file, type:
+
+        % SplitSDFiles.pl -m Cmpds --numcmpds 5 -r NewSample -o Sample1.sdf
+
+    To split Sample1.sdf into new SD files containing one compound each with
+    new file names corresponding to molname line, type:
+
+        % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c MolName -o Sample1.sdf
+
+    To split Sample1.sdf into new SD files containing one compound each with
+    new file names corresponding to value of datafield MolID, type:
+
+        % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c DataField -d MolID
+          -o Sample1.sdf
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    InfoSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl
+
+COPYRIGHT
+    Copyright (C) 2015 Manish Sud. All rights reserved.
+
+    This file is part of MayaChemTools.
+
+    MayaChemTools is free software; you can redistribute it and/or modify it
+    under the terms of the GNU Lesser General Public License as published by
+    the Free Software Foundation; either version 3 of the License, or (at
+    your option) any later version.
+