checkAdductRule: Check for combined adduct rules

In MetaDBparse: Annotate Mass over Charge Values with Databases and Formula Prediction

Description

Sometimes multiple rules apply - this function checks if they all apply as noted in the rule table.

Usage

checkAdductRule(adduct_rule_scores, adduct_table)

Arguments

adduct_rule_scores	Scores from countAdductRuleMatches.
adduct_table	Adduct table

Value

Table with TRUE/FALSE for each structure and adduct

See Also

as.data.table

Examples

 iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
 data(adduct_rules)
 data(adducts)
 addScore <- countAdductRuleMatches(iatom, adduct_rules = adduct_rules)
 checkAdductRule(addScore, adduct_table = adducts)

MetaDBparse documentation built on May 3, 2021, 5:09 p.m.