Check given biochemical reaction is mass-balanced

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Description

Using molecular formula of reaction participants, check given reaction equation is mass-balanced. Note that some reaction participants don't have molecular formula (e.g., polymer or generic compound), so these reactions cannot be checked.

Usage

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check.mass.balance(equation, chemical_table, id_col="chebi", formula_col="formula", 
direction_type=c(" <=> ", " => ", " <\\?> "))

Arguments

equation

Reaction equation usually from get.rhea.all() or get.metacyc.all() function.

chemical_table

Chemial table (data.frame) containing molecular formula

id_col

In chemical table, choose the column name which contains chemical ID (usually first column)

formula_col

In chemical table, choose the column name which contains molecular formula

direction_type

In reaction equation, provide reaction direction symbols. Default value is c(" <=> ", " => ", " <\\?> ")

Value

Character values (not logical)

TRUE
FALSE
Not available

Author(s)

Byoungnam Min <mbnmbn00@gmail.com>, Byeonghyuk Park, Kyoung Heon Kim and In-Geol Choi

Examples

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data(example)

chebi = example$chebi # sample ChEBI

## Check mass balance for example reactions
Rm = example$rhea_massbal # sample Rhea data
check.mass.balance(Rm, chebi, "chebi", "formula", c(" <\\?> ", " <=> ", " => "))