complete_gnps: Add formula to the gnps library and remove wrong SMILES
In QizhiSu/mspcompiler: Compile Mass Spectral Libraries from Various Sources
View source: R/organize_libraries_MS2.R
complete_gnps R Documentation
Add formula to the gnps library and remove wrong SMILES
Description
complete_gnps offers a way to complete the molecular formula filed in
the mgf file.
Usage
complete_gnps(lib)
Arguments
lib
The list generated by read_lib from mgf library.
Details
The mgf file downloaded from GNPS has no molecular formula (MF). Therefore, this
function tries to calculate the MF from the SMILES (if it exists).
Value
A list with molecular formula assigned
QizhiSu/mspcompiler documentation built on May 7, 2024, 4:25 a.m.
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View source: R/organize_libraries_MS2.R
| complete_gnps | R Documentation |
Add formula to the gnps library and remove wrong SMILES
Description
complete_gnps offers a way to complete the molecular formula filed in
the mgf file.
Usage
complete_gnps(lib)
Arguments
lib |
The |
Details
The mgf file downloaded from GNPS has no molecular formula (MF). Therefore, this function tries to calculate the MF from the SMILES (if it exists).
Value
A list with molecular formula assigned
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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