smiles2mass: Calculate the mass from a SMILES-String

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)

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.