metID.predSMILES: Phase II metabolite prediction

Description Usage Arguments Value

Description

calculates possible Phase II metabolite structures from canonical SMILES codes of most probable metabolite annotations. Currently the algorithm predicts only certain possible Phase II metabolites and no Phase I metabolism. The simple cases of acyl-, hydroxyl- and amine- sulfates and glucuronides and glycine conjugates are predicted based on the presence of these functional groups within the SMILES code.

Usage

1

Arguments

object

a compMS2 object (only possible when probable annotations i.e. metID.dbProb has been already performed).

Value

a compMS2 class object containing predicted Phase II metabolites from most probable database annotations.


WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.