as_canonical

internal

A framework for predicting retention times in liquid
chromatography. Users can train custom models for specific
chromatography columns, predict retention times using existing models,
or adjust existing models to account for altered experimental
conditions. The provided functionalities can be accessed either via
the R console or via a graphical user interface. Related work: Bonini
et al. (2020) <doi:10.1021/acs.analchem.9b05765>.

Tobias Schmidt

FastRet

Retention Time Prediction in Liquid Chromatography

Christian Amesoeder

Marian Schoen

Fadi Fadil

Katja Dettmer

Peter Oefner

as_canonical function

<dl><dt>smiles</dt>
<dd>Character vector of SMILES.</dd></dl>

Arguments

Canonicalize SMILES — as_canonical

<dl>

<dt>smiles</dt>
<dd>Character vector of SMILES.</dd>

</dl>

Canonicalize SMILES

as_canonical: Canonicalize SMILES

Description

Usage

Value

Arguments

Examples