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NAME
    ElementalAnalysisSDFiles.pl - Perform elemental analysis using formula
    data field in SDFile(s)

SYNOPSIS
    ElementalAnalysisSDFiles.pl SDFile(s)...

    ElementalAnalysisSDFiles.pl [-d, --detail infolevel] [--fast]
    [--formulafield SD data field name] [-f, --formulamode *DataField |
    StructureData*] [--formulaout yes or no] [-m, --mode All |
    "ElementalAnalysis, [MolecularWeight, ExactMass]"] [-h, --help] [-o,
    --overwrite] [-r, --root rootname] [-v --valuefieldnames Name, Label,
    [Name, Label,...]] [-w, --workingdir dirname] SDFile(s)...

DESCRIPTION
    Perform elemental analysis using molecular formula specified by a data
    field name or generated from structure data in *SDFile(s)*.

    In addition to straightforward molecular formulas - H2O, HCl, C3H7O2N -
    other supported variations are: Ca3(PO4)2, [PCl4]+, [Fe(CN)6]4-,
    C37H42N2O6+2, Na2CO3.10H2O, 8H2S.46H2O, and so on. Charges are simply
    ignored. Isotope symbols in formulas specification, including D and T,
    are not supported.

    The file names are separated by space.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
    -d, --detail *infolevel*
        Level of information to print about compound records being ignored.
        Default: *1*. Possible values: *1, 2 or 3*.

    --fast
        In this mode, the formula data field specified using -f,
        --formulafield option is assumed to contain valid molecular formula
        data and initial formula validation check is skipped.

    --formulafield *SD data field name*
        *SDFile(s)* data field name containing molecular formulas used for
        performing elemental analysis during *DataField* value of -f,
        --formulamode option. Default value: *SD data field containing the
        word formula in its name*.

        This option is ignore during *StructureData* value of -f,
        --formulamode option.

    -f, --formulamode *DataField | StructureData*
        Specify source of molecular formula used for performing elemental
        analysis: retrieve formula using *SDFile(s)* data field name or
        generate formula from structure. Possible values: *DataField or
        StructureData*. Default value: *DataField*.

    --formulaout *yes or no*
        Specify whether to write out formula to SD file during
        *StructureData* value of -f, --formulamode option. Possible values:
        *Yes or No*. Default: *No*.

    -m, --mode *All | "ElementalAnalysis,[MolecularWeight,ExactMass]"*
        Specify what values to calculate using molecular formula data field
        or structure data from *SDFile(s)*: calculate all supported values
        or specify a comma delimited list of values. Possible values: *All |
        "ElementalAnalysis, [MolecularWeight, ExactMass]"*. Default: *All*

    -h, --help
        Print this help message.

    -o, --overwrite
        Overwrite existing files.

    -p, --precision *number*
        Precision of calculated values in the output file. Default: up to
        *2* decimal places. Valid values: positive integers.

    -r, --root *rootname*
        New SD file name is generated using the root: <Root>.<Ext>. Default
        new file name: <InitialSDFileName>ElementalAnalysis.<Ext>. This
        option is ignored for multiple input files.

    -v --valuefieldnames *Name,Label,[Name,Label,...]*
        Specify SD data field names to use for calculated values. In
        general, it's a comma delimited list of value name and SD field name
        pairs. Supported value names: *ElementalAnalysis, MolecularWeight,
        ExactMass, and MolecularFormula*. Default labels:
        *ElementalAnalysis, MolecularWeight, ExactMass, and
        MolecularFormula*.

        *MolecularFormula* label is only used during *StructureData* value
        of -f, --formulamode option.

    -w, --workingdir *dirname*
        Location of working directory. Default: current directory.

EXAMPLES
    To perform elemental analysis, calculate molecular weight and exact mass
    using SD field name value with the word Formula in its name and generate
    a new SD file NewSample1.sdf, type:

        % ElementalAnalysisSDFiles.pl -o -r NewSample1 Sample1.sdf

    To perform elemental analysis, calculate molecular weight and exact mass
    using structure data in SD file and generate a new SD file
    NewSample1.sdf, type:

        % ElementalAnalysisSDFiles.pl --formulamode StructureData -o
          -r NewSample1 Sample1.sdf

    To perform elemental analysis using formulas in SD field name Formula,
    use field name Analysis for calculated data, and generate a new SD file
    NewSample1.sdf, type:

        % ElementalAnalysisSDFiles.pl --m ElementalAnalysis --formulafield
          Formula --valuefieldnames "ElementalAnalysis,Analysis" -o
          -r NewSample1 Sample1.sdf

    To calculate molecular weight, using formulas in SD field name Formula,
    with four decimal precision and generate a new SD file NewSample1.sdf,
    type

        % ElementalAnalysisSDFiles.pl --m MolecularWeight --formulafield
          Formula --precision 4 -o -r NewSample1 Sample1.sdf

AUTHOR
    Manish Sud <[e-mail]>

SEE ALSO
    AnalyzeSDFilesData.pl, InfoSDFiles.pl, ExtractFromSDFiles.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.