smiles2mass: Calculate the mass from a SMILES-String
In RMassBank: Workflow to process tandem MS files and build MassBank records
Description
Usage
Arguments
Value
Author(s)
Examples
View source: R/validateMassBank.R
Description
Uses a SMILES-String to calculate the mass using rcdk-integrated functions.
Usage
1
smiles2mass(SMILES)
Arguments
SMILES
A String-object representing a SMILES
Value
The calculated mass of the given SMILES-Formula
Author(s)
Erik Mueller
Examples
1
2
3
4
## Not run:
smiles2mass("CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1")
## End(Not run)
Example output
Loading required package: Rcpp
OpenJDK 64-Bit Server VM warning: Can't detect primordial thread stack location - find_vma failed
[1] 545.1956
RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.
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Description Usage Arguments Value Author(s) Examples
View source: R/validateMassBank.R
Description
Uses a SMILES-String to calculate the mass using rcdk-integrated functions.
Usage
1 | smiles2mass(SMILES)
|
Arguments
SMILES |
A String-object representing a SMILES |
Value
The calculated mass of the given SMILES-Formula
Author(s)
Erik Mueller
Examples
1 2 3 4 | ## Not run:
smiles2mass("CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1")
## End(Not run)
|
Example output
Loading required package: Rcpp
OpenJDK 64-Bit Server VM warning: Can't detect primordial thread stack location - find_vma failed
[1] 545.1956
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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