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

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+NAME
+    MolFilesToSD.pl - Generate a SD file from MDLMOL File(s)
+
+SYNOPSIS
+    MolFilesToSD.pl MDLMOLFile(s)...
+
+    MolFilesToSD.pl [-c, --compoundid usefileprefix | idlabel] [-d,
+    --datafieldlabel fieldlabel] [-h, --help] [-m, --mode molnameline |
+    datafield | both | none] [-o, --overwrite] [-r, --root rootname] [-w,
+    --workingdir dirname] MDLMOLFile(s)...
+
+DESCRIPTION
+    Generate a SD file from *MDLMOL File(s)*. Multiple file names are
+    separated by spaces. The valid file extension is *.mol*. All other file
+    names are ignored. All the files in a current directory can be specified
+    by **.mol*, or the current directory name.
+
+OPTIONS
+    -c, --compoundid *usefileprefix | idlabel*
+        Specify how to generate compound IDs: use MOL filename prefix or
+        generate a new compound ID by combining *idlabel* with compound
+        number. Possible values: *usefileprefix | idlabel*. By default,
+        *Cmd* is used as a *idlabel* to generate these types of compound
+        IDs: Cmpd1, Cmpd2 and so on.
+
+        Example: To generate compound IDs like Mol_ID1, Mol_ID2 and so on,
+        specify "MolID" value for this option.
+
+    -d, --datafieldlabel *fieldlabel*
+        Specify data field label for adding compound ID field into SD file
+        during *datafield | both* values of -m, --mode option. Default:
+        <Cmpd_ID>.
+
+    -h, --help
+        Print this help message.
+
+    -m, --mode *molnameline | datafield | both | none*
+        Specify how to add compopund ID into SD file: relplace the molname
+        line, add a new data field, replace the molname line and add data
+        field, or do nothing. Possible values: *molnameline | datafield |
+        both | none*. Default: *nothing*.
+
+        Use -c, --compoundid to specify compound ID generation process.
+
+    -o, --overwrite
+        Overwrite existing files.
+
+    -r, --root *rootname*
+        New SD file name is generated using the root: <Root>.sdf. Default
+        new file name: <InitialMOLFileName>1To<Count>.sdf.
+
+    -w, --workingdir *dirname*
+        Location of working directory. Default: current directory.
+
+EXAMPLES
+    To generate NewSample.sdf file from Sample*.mol files, type:
+
+        % MolFilesToSD.pl  -r NewSample -o Sample*.mol
+
+    To generate NewSample.sdf with Cmpd1, Cmpd2 and so on as compound ID in
+    MolName line and Cmpd_ID datafield from Sample*.mol files, type:
+
+        % MolFilesToSD.pl  -r NewSample -m both -o Sample*.mol
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    InfoSDFiles.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.
+