trimBuiltSmiles: Trim SMILES list from buildSmiles to one SMILES per formula
In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions
Description
Usage
Arguments
Value
Author(s)
See Also
Examples
View source: R/BuildStructandSeries.R
Description
This function takes the output of buildSmiles and
returns the first SMILES entry per molecular formula.
Usage
1
trimBuiltSmiles(smiles_list)
Arguments
smiles_list
A list of SMILES from buildSmiles.
Value
Returns a vector containing the resulting SMILES codes
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
buildSmiles, MolFormFromSmiles.rcdk.
To view created SMILES: renderSMILES.CDKdepict, renderSMILES.rcdk.
Examples
1
2
3
LAS_gen_smiles <- "OS(=O)(=O)c1ccc(cc1)C([R1])[R2]"
LAS_smiles <- buildSmiles(LAS_gen_smiles, "{C,C}", splitRrange(LAS_gen_smiles, "{9-13}"))
trimBuiltSmiles(LAS_smiles)
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/BuildStructandSeries.R
Description
This function takes the output of buildSmiles and
returns the first SMILES entry per molecular formula.
Usage
1 | trimBuiltSmiles(smiles_list)
|
Arguments
smiles_list |
A list of |
Value
Returns a vector containing the resulting SMILES codes
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
buildSmiles, MolFormFromSmiles.rcdk.
To view created SMILES: renderSMILES.CDKdepict, renderSMILES.rcdk.
Examples
1 2 3 | LAS_gen_smiles <- "OS(=O)(=O)c1ccc(cc1)C([R1])[R2]"
LAS_smiles <- buildSmiles(LAS_gen_smiles, "{C,C}", splitRrange(LAS_gen_smiles, "{9-13}"))
trimBuiltSmiles(LAS_smiles)
|
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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