CompToxSDFtoLocalSDFterms: Prepare CompTox Dashboard MetFrag Export SDF files for...
In schymane/ReSOLUTION: SOLUTIONS for High ReSOLUTION Mass Spectrometry
Description
Usage
Arguments
Value
Author(s)
See Also
Examples
View source: R/MetFragConfigR.R
Description
This function prepares CompTox SDF MetFrag Export files for use in MetFragCL. It reads the
SDF and extracts numeric metadata field names for inclusion as scoring terms.
Usage
1
CompToxSDFtoLocalSDFterms(SDF_file)
Arguments
SDF_file
Full path and file name to the Dashboard Export SDF file
Value
Returns a list containing the SDF file name, a list of scoring terms to add to
the MetFrag config file and a corresponding score weights entry.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu> in partnership with Christoph Ruttkies (MetFragCL),
Antony J. Williams and team (CompTox Dashboard)
See Also
MetFragConfig, runMetFrag, process.sdf.file
Examples
1
2
CompToxSDF <- system.file("extdata","CompToxBatchSearch_MetFrag_MSready_C10H14N2.sdf",package="ReSOLUTION")
LocalSDFterms <- CompToxSDFtoLocalSDFterms(CompToxSDF)
schymane/ReSOLUTION documentation built on May 22, 2021, 3:41 a.m.
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Description Usage Arguments Value Author(s) See Also Examples
View source: R/MetFragConfigR.R
Description
This function prepares CompTox SDF MetFrag Export files for use in MetFragCL. It reads the SDF and extracts numeric metadata field names for inclusion as scoring terms.
Usage
1 | CompToxSDFtoLocalSDFterms(SDF_file)
|
Arguments
SDF_file |
Full path and file name to the Dashboard Export SDF file |
Value
Returns a list containing the SDF file name, a list of scoring terms to add to the MetFrag config file and a corresponding score weights entry.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu> in partnership with Christoph Ruttkies (MetFragCL), Antony J. Williams and team (CompTox Dashboard)
See Also
MetFragConfig, runMetFrag, process.sdf.file
Examples
1 2 | CompToxSDF <- system.file("extdata","CompToxBatchSearch_MetFrag_MSready_C10H14N2.sdf",package="ReSOLUTION")
LocalSDFterms <- CompToxSDFtoLocalSDFterms(CompToxSDF)
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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