RMassBank (version 2.0.0)

smiles2mass: 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

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)