MolFormFromInChI: Extract Molecular Formula from InChI
In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions
Description
Usage
Arguments
Value
Author(s)
See Also
Examples
View source: R/ChemicalCuration.R
Description
This basic function using string manipulation to extract a formula from
the front of an InChI string, returning the second field (the formula).
Note: this does NOT account for labeling, i.e. it is the formula associated
with the structural skeleton (the InChIKey first block).
Usage
1
MolFormFromInChI(InChI)
Arguments
InChI
InChI string to extract the formula.
Value
Returns the molecular formula as is in the InChI string.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
Examples
1
2
inchi <- "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
MolFormFromInChI(inchi)
schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.
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Description Usage Arguments Value Author(s) See Also Examples
View source: R/ChemicalCuration.R
Description
This basic function using string manipulation to extract a formula from the front of an InChI string, returning the second field (the formula). Note: this does NOT account for labeling, i.e. it is the formula associated with the structural skeleton (the InChIKey first block).
Usage
1 | MolFormFromInChI(InChI)
|
Arguments
InChI |
InChI string to extract the formula. |
Value
Returns the molecular formula as is in the InChI string.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
Examples
1 2 | inchi <- "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
MolFormFromInChI(inchi)
|
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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