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.\" ========================================================================
.\"
.IX Title "MOLFILESTOSD 1"
.TH MOLFILESTOSD 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
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.nh
.SH "NAME"
MolFilesToSD.pl \- Generate a SD file from MDLMOL File(s)
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
MolFilesToSD.pl  MDLMOLFile(s)...
.PP
MolFilesToSD.pl [\fB\-c, \-\-compoundid\fR usefileprefix | idlabel] [\fB\-d, \-\-datafieldlabel\fR fieldlabel]
[\fB\-h, \-\-help\fR] [\fB\-m, \-\-mode\fR molnameline | datafield | both | none] [\fB\-o, \-\-overwrite\fR]
[\fB\-r, \-\-root\fR rootname] [\fB\-w, \-\-workingdir\fR dirname] MDLMOLFile(s)...
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
Generate a \s-1SD\s0 file from \fI\s-1MDLMOL\s0 File(s)\fR. Multiple file names are separated by spaces.
The valid file extension is \fI.mol\fR. All other file names are ignored. All the files in a current
directory can be specified by \fI*.mol\fR, or the current directory name.
.SH "OPTIONS"
.IX Header "OPTIONS"
.IP "\fB\-c, \-\-compoundid\fR \fIusefileprefix | idlabel\fR" 4
.IX Item "-c, --compoundid usefileprefix | idlabel"
Specify how to generate compound IDs: use \s-1MOL\s0 filename prefix or generate
a new compound \s-1ID\s0 by combining \fIidlabel\fR with compound number. Possible
values: \fIusefileprefix | idlabel\fR. By default, \fICmd\fR is used as a \fIidlabel\fR to generate
these types of compound IDs: Cmpd1, Cmpd2 and so on.
.Sp
Example: To generate compound IDs like Mol_ID1, Mol_ID2 and so on, specify
\&\*(L"MolID\*(R" value for this option.
.IP "\fB\-d, \-\-datafieldlabel\fR \fIfieldlabel\fR" 4
.IX Item "-d, --datafieldlabel fieldlabel"
Specify data field label for adding compound \s-1ID\s0 field into \s-1SD\s0 file during \fIdatafield | both\fR
values of \fB\-m, \-\-mode\fR option. Default: <Cmpd_ID>.
.IP "\fB\-h, \-\-help\fR" 4
.IX Item "-h, --help"
Print this help message.
.IP "\fB\-m, \-\-mode\fR \fImolnameline | datafield | both | none\fR" 4
.IX Item "-m, --mode molnameline | datafield | both | none"
Specify how to add compopund \s-1ID\s0 into \s-1SD\s0 file: relplace the molname line,
add a new data field, replace the molname line and add data field, or do
nothing. Possible values: \fImolnameline | datafield | both | none\fR.
Default: \fInothing\fR.
.Sp
Use \fB\-c, \-\-compoundid\fR to specify compound \s-1ID\s0 generation process.
.IP "\fB\-o, \-\-overwrite\fR" 4
.IX Item "-o, --overwrite"
Overwrite existing files.
.IP "\fB\-r, \-\-root\fR \fIrootname\fR" 4
.IX Item "-r, --root rootname"
New \s-1SD\s0 file name is generated using the root: <Root>.sdf. Default new file
name: <InitialMOLFileName>1To<Count>.sdf.
.IP "\fB\-w, \-\-workingdir\fR \fIdirname\fR" 4
.IX Item "-w, --workingdir dirname"
Location of working directory. Default: current directory.
.SH "EXAMPLES"
.IX Header "EXAMPLES"
To generate NewSample.sdf file from Sample*.mol files, type:
.PP
.Vb 1
\&    % MolFilesToSD.pl  \-r NewSample \-o Sample*.mol
.Ve
.PP
To generate NewSample.sdf with Cmpd1, Cmpd2 and so on as compound \s-1ID\s0 in
MolName line and Cmpd_ID datafield  from Sample*.mol files, type:
.PP
.Vb 1
\&    % MolFilesToSD.pl  \-r NewSample \-m both \-o Sample*.mol
.Ve
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
InfoSDFiles.pl, SDToMolFiles.pl
.SH "COPYRIGHT"
.IX Header "COPYRIGHT"
Copyright (C) 2015 Manish Sud. All rights reserved.
.PP
This file is part of MayaChemTools.
.PP
MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.