MetaDBparse (version 2.0.0)

countAdductRuleMatches: Check which structures are OK according to given adduct rules

Description

Calculate 'rules' for all compounds (requires iatom-ization)

Usage

countAdductRuleMatches(iatoms, adduct_rules)

Arguments

iatoms

Iatomcontainers with compounds

adduct_rules

Adduct rule table (default is data(adduct_rules))

Value

Table with all structures and if they pass the rules given for each adduct

See Also

matches,get.total.formal.charge

Examples

# NOT RUN {
 iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
 data(adduct_rules)
 addScore <- countAdductRuleMatches(iatom, adduct_rules = adduct_rules)
# }