construct: Consensus structural classifications for a molecular formula

In jasenfinch/construction: Consensus Structural Chemical Classifications for Putative Molecular Formula Assignments

Consensus structural classifications for a molecular formula

Description

Generate a consensus structural classification for a molecular formula.

Usage

construct(
  MF,
  db = c("kegg", "pubchem"),
  organism = character(),
  adduct_rules_table = adduct_rules(),
  classyfireR_cache = NULL
)

Arguments

MF	the molecular formula to search
db	databases to search. Can be either kegg or pubchem.
organism	the KEGG organism ID to search. Ignored if argument db includes pubchem.
adduct_rules_table	a dataframe containing adduct formation rules. The defaults is mzAnnotation::adduct_rules().
classyfireR_cache	file path for a classyfireR cache. See the documentation of classyfireR::get_classification for more details.

Value

An S4 object of class Consensus.

Examples

construct('C4H6O5')

jasenfinch/construction documentation built on Sept. 2, 2023, 8:14 a.m.