Scorings terms for compound candidates

Source: R/utils-compounds.R

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

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