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NAME

InfoFingerprintsSDFiles.pl - List information about fingerprints data in SDFile(s)

SYNOPSIS

InfoFingerprintsSDFiles.pl SDFile(s)...

InfoFingerprintsSDFiles.pl [-a, --all] [--AverageBitDensity] [--BitDensity] [-c, --count] [-d, --detail InfoLevel] [--DataCheck] [-e, --empty] [--FingerprintsField FieldLabel] [--FingerprintsFormatMode Internal | Specify] [--FingerprintsString Hexadecimal | Binary | RawBinary] [--FingerprintsType] [--FingerprintsStringType] [--FingerprintsSize] [-h, --help] [--OnBits] [-w, --WorkingDir dirname] SDFile(s)...

DESCRIPTION

List information about fingerprints data in SDFile(s): number of compounds containing fingerprints data, type and size of fingerprint, bit density and average bit density of bit-based fingerprints, 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

--AverageBitDensity

List average bit density of bit-based fingerprints data

--BitDensity

List bit density of bit-based fingerprints data in each row

-c, --count

List number of rows containing fingerprints data. This is default behavior.

-d, --detail InfoLevel

Level of information to print about lines being ignored. Default: 1. Possible values: 1, 2 or 3

--DataCheck

Validate fingerprints data specified using --FingerprintsCol and list information about missing and invalid data.

-e, --empty

List number of rows containing no fingerprints data.

--FingerprintsField FieldLabel

Fingerprints field label to use during calculations of similarity matrices for SDFile(s). Default value: first data field label containing the word Fingerprints in its label.

--FingerprintsFormatMode Internal | Specify

Specify format of fingerprints data in SDFile(s): use default format which MayaChemTools fingerprint generation scripts use to write out fingerprints data or explicitly specify format of fingerprints. Possible values: Internal | Specify. Default value: Internal.

Internal fingerprints string format consists of four parts delimited by semicolon: <Type:StringType:Size:String>. For example:

"PathLength:Binary:512:010011..."
"MDLKeys166FP:Binary:166:010011..."
"MDLKeys166Count:Vector:166:0 1 2..."

For Specify value of --FingerprintsFormatMode option, --FingerprintsString is used to interpret fingerprints string.

--FingerprintsString Hexadecimal | Binary | RawBinary

Format of fingerprints string during Specify value of --FingerprintsFormatMode option. Possible values: Hexadecimal, Binary, or RawBinary. Default value: none; its value must be explicitly specified.

--FingerprintsType

List types of fingerprints data

--FingerprintsStringType

List types of fingerprint strings

--FingerprintsSize

List size of fingerprints

-h, --help

Print this help message

--OnBits

List number of on bits in bit-based fingerprints data for each rowx.

-w, --WorkingDir DirName

Location of working directory. Default: current directory

EXAMPLES

To count compounds containing fingerprints data present in a data field with Fingerprint substring in its label, type:

To list all available information about fingerprints data in any internal format present in a data field with Fingerprint substring in its label, type:

To list all available information about fingerprints data in any internal format present in a data field nameed PathLengthFingerprints, type:

To list all available information about fingerprints data in hexadecimal bit-string format present in a data field name PathLengthFingerprints, type:

AUTHOR

Manish Sud

SEE ALSO

InfoFingerprintsTextFiles.pl, PathLengthFingerprints.pl

COPYRIGHT

Copyright (C) 2004-2008 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.