MetaDBparse (version 2.0.0)

doAdduct: Generate adduct for given structure

Description

Takes in formula, an adduct of interest, and returns adduct formulas and charges.

Usage

doAdduct(structure, formula, charge, adduct_table, query_adduct)

Arguments

structure

SMILES structure

formula

Molecular formula

charge

Initial charge

adduct_table

Adduct table

query_adduct

Adduct 'Name' of interest

Value

Table with adducts of this compound

See Also

check_chemform,mergeform,check_ded,subform,multiform

Examples

# NOT RUN {
 data(adduct_rules)
 data(adducts)
 structure = 'OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'
 doAdduct(structure = structure, formula="C6H12O6", charge=0,
 adduct_table=adducts, query_adduct="[M+H]1+")
# }