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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] [--FingerprintsType] [--FingerprintsDescription] [--FingerprintsSize] [--FingerprintsBitStringFormat] [--FingerprintsBitOrder] [--FingerprintsVectorValuesType] [--FingerprintsVectorValuesFormat] [-h, --help] [--NumOfOnBits] [--NumOfNonZeroValues] [-w, --WorkingDir dirname] SDFile(s)...

DESCRIPTION

List information about fingerprints data in SDFile(s): number of rows containing fingerprints data, type of fingerprints vector, description and size of fingerprints, bit density and average bit density for bit-vector fingerprints strings, 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.

Format of fingerprint strings data in SDFile(s) is automatically detected. The current release of MayaChemTools supports the following types of fingerprint bit-vector and vector strings:

OPTIONS

-a, --all

List all the available information.

--AverageBitDensity

List average bit density of fingerprint bit-vector strings.

--BitDensity

List bit density of fingerprints bit-vector strings data in each row.

--count

List number of rows containing fingerprints bit-vector or vector strings 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 listing of fingerprints information for SDFile(s). Default value: first data field label containing the word Fingerprints in its label.

--FingerprintsType

List types of fingerprint strings: FingerprintsBitVector or FingerprintsVector.

--FingerprintsDescription

List types of fingerprints: PathLengthBits, PathLengthCount, MACCSKeyCount, ExtendedConnectivity and so on.

--FingerprintsSize

List size of fingerprints.

--FingerprintsBitStringFormat

List format of fingerprint bit-vector strings: BinaryString or HexadecimalString.

--FingerprintsBitOrder

List order of bits data in fingerprint bit-vector bit strings: Ascending or Descending.

--FingerprintsVectorValuesType

List type of values in fingerprint vector strings: OrderedNumericalValues, NumericalValues or AlphaNumericalValues

--FingerprintsVectorValuesFormat

List format of values in fingerprint vector strings: ValuesString, IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString or ValuesAndIDsPairsString.

-h, --help

Print this help message.

--NumOfOnBits

List number of on bits in fingerprints bit-vector strings data in each row.

--NumOfNonZeroValues

List number of non-zero values in fingerprints vector strings data in each row.

-w, --WorkingDir DirName

Location of working directory. Default: current directory.

EXAMPLES

To count number of lines containing fingerprints bit-vector or vector strings data present in a data field with Fingerprint substring in its label, type:

To list all available information about fingerprints bit-vector or vector strings data present in a data field with Fingerprint substring in its label, type:

To list all available information about fingerprints bit-vector or vector strings data present in a data field name Fingerprints, type:

To list bit density, average bit density, and number of on bits for fingerprints bit-vector strings data present in a data field with Fingerprint substring in its label, type:

To list vector values type, format and number of non-zero values for fingerprints vector strings data present in a data field with Fingerprint substring in its label along with fingerprints type and description, type:

AUTHOR

Manish Sud

SEE ALSO

InfoFingerprintsTextFiles.pl, SimilarityMatrixSDFiles.pl, SimilarityMatrixTextFiles.pl,  AtomNeighborhoodsFingerprints.pl, ExtendedConnectivityFingerprints.pl,  MACCSKeysFingerprints.pl, PathLengthFingerprints.pl,  TopologicalAtomPairsFingerprints.pl, TopologicalAtomTorsionsFingerprints.pl,  TopologicalPharmacophoreAtomPairsFingerprints.pl, TopologicalPharmacophoreAtomTripletsFingerprints.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.