metID.predSMILES: Phase II metabolite prediction
In WMBEdmands/compMS2Miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets
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
metID.predSMILES(object, ...)
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.
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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 | metID.predSMILES(object, ...)
|
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.
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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