compoundScorings: Scorings terms for compound candidates

In rickhelmus/patRoon: Workflows for Mass-Spectrometry Based Non-Target Analysis

Scorings terms for compound candidates

Description

Returns an overview of scorings may be applied to rank candidate compounds.

Usage

compoundScorings(
  algorithm = NULL,
  database = NULL,
  includeSuspectLists = TRUE,
  onlyDefault = FALSE,
  includeNoDB = TRUE
)

Arguments

algorithm	The algorithm: "metfrag" or "sirius". Set to NULL to return all scorings.
database	The database for which results should be returned (e.g. "pubchem"). Set to NULL to return all scorings.
includeSuspectLists, onlyDefault, includeNoDB	A logical specifying whether scoring terms related to suspect lists, default scoring terms and non-database specific scoring terms should be included in the output, respectively.

Value

A data.frame with information on which scoring terms are used, what their algorithm specific name is and other information such as to which database they apply and short remarks.

See Also

generateCompounds

rickhelmus/patRoon documentation built on April 25, 2024, 8:15 a.m.