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
SEE ALSO
ExtractFromSDFiles.pl, FilterSDFiles.pl, MergeTextFilesWithSD.pl
COPYRIGHT
Copyright (C) 2004-2010 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.
