MolFormFromSmiles.rcdk: Calculate Molecular Formula from SMILES with rcdk
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
A small wrapper function to calculate the molecular formula
from SMILES with the rcdk, as recommended. Note: current version does not handle labelling.
Usage
1
MolFormFromSmiles.rcdk(smiles)
Arguments
smiles
Valid SMILES code used to calculate the formula.
Value
Returns the molecular formula only (the rcdk function contains additional text).
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
parse.smiles, get.mol2formula, MolFormFromInChI.
Examples
1
MolFormFromSmiles.rcdk("OC(=O)C")
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
A small wrapper function to calculate the molecular formula from SMILES with the rcdk, as recommended. Note: current version does not handle labelling.
Usage
1 | MolFormFromSmiles.rcdk(smiles)
|
Arguments
smiles |
Valid SMILES code used to calculate the formula. |
Value
Returns the molecular formula only (the rcdk function contains additional text).
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
parse.smiles, get.mol2formula, MolFormFromInChI.
Examples
1 | MolFormFromSmiles.rcdk("OC(=O)C")
|
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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