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

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+NAME
+    InfoSDFiles.pl - List information about SDFile(s)
+
+SYNOPSIS
+    InfoSDFile.pl SDFile(s)...
+
+    InfoSDFile.pl [-a --all] [-c --count] [--chiral] [--datacheck] [-d
+    --detail infolevel] [-e --empty] [-f, --fields] [-h, --help] [-i,
+    --invalidatomnumbers] [-m, --mismatch] [-s, --salts] [-u,
+    --unknownatoms] [-w, --workingdir dirname] SDFile(s)...
+
+DESCRIPTION
+    List information about *SDFile(s)* contents: number of compounds, empty
+    records and so on. Multiple SDFile names are separated by spaces. 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
+    -a, --all
+        List all the available information.
+
+    -c, --count
+        List number of compounds. This is default behavior.
+
+    --chiral
+        List number of empty atom/bond blocks for compounds with chiral flag
+        set in count line.
+
+    -d, --detail *infolevel*
+        Level of information to print. Default: 1. Possible values: *1, 2,
+        or 3*.
+
+    --datacheck
+        List number of numerical and non-numerical values for each data
+        field.
+
+    -e, --empty
+        List number of empty atom/bond blocks and data fields for compounds.
+
+    -f, --fields
+        List data field labels present for compounds.
+
+    -h, --help
+        Print this help message.
+
+    -i, --invalidatomnumbers
+        List number of bond blocks for compounds which contain invalid atom
+        numbers.
+
+    -m, --mismatch
+        List number of atom/bond blocks for compounds which don't match with
+        counts line information in header block.
+
+    -s, --salts
+        List number of atom blocks for compounds which contain salts
+        identified as disconnected structural units.
+
+    -u, --unknownatoms
+        List number of atom blocks for compounds which contain special atom
+        symbols such as L, Q, * ,LP, X, R#, or any other non periodic table
+        symbols.
+
+    -w, --workingdir *dirname*
+        Location of working directory. Default: current directory.
+
+EXAMPLES
+    To count compounds in SD file(s), type:
+
+        % InfoSDFiles.pl Sample1.sdf
+        % InfoSDFiles.pl Sample1.sdf Sample2.sdf
+        % InfoSDFiles.pl *.sdf
+
+    To list all available information for SD file(s), type:
+
+        % InfoSDFiles.pl -a *.sdf
+
+    To list all data fields present in sample.sdf, type:
+
+        % InfoSDFiles.pl -f Sample.sdf
+
+    To count number of compounds which contain salts and list associated
+    structural data, type:
+
+        % InfoSDFiles.pl -s -d 3 Sample.sdf
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    ExtractFromSDFiles.pl, FilterSDFiles.pl, MergeTextFilesWithSD.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.
+