Mercurial > repos > deepakjadmin > mayatool3_test2

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 <msud@san.rr.com>

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.
author	deepakjadmin
date	Wed, 20 Jan 2016 09:23:18 -0500
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