doAdduct: Generate adduct for given structure

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

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

 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+")

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