FAStrGen.pl - Generate structures for Fatty Acyls (FA)
FAStrGen.pl FAAbbrev|FAAbbrevFileName ...
FAStrGen.pl [-h, --help] [-m, --mode Abbrev | AbbrevFileName] [-p, --ProcessMode WriteSDFile | CountOnly] [-o, --overwrite] [-r, --root rootname] [-w, --workingdir dirname] <arguments>...
Generate Fatty Acyls (FA) structures using compound abbreviations specified on a command line or in a CSV/TSV Text file. All the command line arguments represent either compound abbreviations or file name containing abbreviations. Use mode option to control the type of command line arguments.
A SD file, containing structures for all SP abbreviations along with ontological information, is generated as an output.
Current support for FA structure generation include these main classes and sub classes:
o Fatty Acids and Conjugates
. Straight chain fatty acids . Methyl branched fatty acids . Unsaturated fatty acids . Hydroperoxy fatty acids . Hydroxy fatty acids . Oxo fatty acids . Epoxy fatty acids . Methoxy fatty acids . Halogenated fatty acids . Amino fatty acids . Cyano fatty acids . Nitro fatty acids . Thia fatty acids
o Eicosanoids
. Prostaglandins
o Fatty alcohols
o Fatty aldehydes
o Fatty amides
. Primary amides
-h, --help
Print this help message
-m, --mode Abbrev|AbbrevFileName
Controls interpretation of command line arguments. Two different methods are provided: specify compound abbreviations or a file name containing compound abbreviations. Possible values: Abbrev or AbbrevFileName. Default: Abbrev
In AbbrevFileName mode, a single line in CSV/TSV files can contain multiple compound abbreviations. The file extension determines delimiter used to process data lines: comma for CSV and tab for TSV. For files with TXT extension, only one compound abbreviation per line is allowed.
Wild card character, *, is also supported in compound abbreviations to generate straight chain and unsaturated fatty acids.
Examples:
Specific structures: "18:0" "20:4(5Z,8Z,11Z,14Z)" "28:1(12Z)(2Me,4Me,6Me)" "18:3(6Z,9Z,11E)(13OOH[S])" "18:2(9E,11E)(13OH)" "18:1(10E)(9Ke,10Ep)" "16:1(5Z)(2OMe)" "7:1(2Z)(3Br)" "18:2(9Z,12Z)(10NO2)" "16:2(10E,12Z)(1OH)" "6:0(1CHO)" "12:0(1NH2)" "20:2(5Z,13E)(9OH[S],11OH[R],15OH[S]){8a,12b}" All possibilites: *:* or *
With wild card character, +/- can also be used for chain lengths to indicate even and odd lengths; additionally > and < qualifiers are also allowed to specify length requirements. Examples:
Odd number chains: "*-:*" Even number chains: "*+:*" Odd number chains with chain length longer than 18: "*->18:*" Even number chains with chain length longer than 14: "*+>14:*"
Overwrite existing files
New file name is generated using the root: <Root>.sdf. Default for new file names: FAAbbrev.sdf, <AbbrevFilenName>.sdf, or <FirstAbbrevFileName>1To<Count>.sdf.
Specify how abbreviations are processed: generate structures for specified abbreviations along with generating a SD file or just count the number of structures corresponding to specified abbreviations without generating any SD file. Possible values: WriteSDFile or CountOnly. Default: WriteSDFile.
It can take substantial amount of time for generating all the structures and writing out a SD file for abbreviations containing wild cards. CountOnly value of --ProcessMode option can be used to get a quick count of number of structures to be generated without writing out any SD file.
Location of working directory. Default: current directory
On some systems, command line scripts may need to be invoked using perl -s FAStrGen.pl; however, all the examples assume direct invocation of command line script works.
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for straight chain fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for methyl branched fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for unsaturated fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for hydroperoxy fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for hydroxy fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for oxo fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for epoxy fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for methoxy fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for halogenated fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for amino fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for Cyano fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for nitro fatty acids, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for prostaglanins, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for fatty alcohols, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for fatty aldehydes, type:
To generate a FAStructures.sdf file containing a structure specified by a command line FA abbreviation for primary amides, type:
To enumerate straight chain and unsaturated fatty acids with commonly occurring chain lengths and generate FAStructures.sdf file, type:
or
Manish Sud
Eoin Fahy
CLStrGen.pl, GLStrGen.pl, GPStrGen.pl, SPStrGen.pl, STStrGen.pl,
Copyright (C) 2006-2017. The Regents of the University of California. All Rights Reserved.
Modified BSD License
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