smiles2mass {RMassBank} | R Documentation

## Calculate the mass from a SMILES-String

### Description

Uses a SMILES-String to calculate the mass using rcdk-integrated functions.

### Usage

    smiles2mass(SMILES)

### Arguments

`SMILES` | A String-object representing a SMILES

### Value

The calculated mass of the given SMILES-Formula

### Author(s)

Erik Mueller

### Examples

    ## 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)

[Package RMassBank version 2.16.0 Index]