recursive.Predict: Recursive prediction of transformation products.

In PengGroup/indoortransformer: Predict Indoor Transformation Products

Recursive prediction of transformation products.

Description

Recursive prediction of transformation products.

Usage

recursive.Predict(
  SMI,
  prods,
  funGroups,
  rxnList,
  rxnSave,
  savePoint,
  skipCheck
)

Arguments

SMI	Character vector of length one containing a SMILES string.
prods	Empty three-column tibble in which to store results.
funGroups	Character vector containing functional groups at which transformation reactions can occur.
rxnList	Character vector containing types of reactions to use for prediction.
rxnSave	Empty character vector for storing sequential reaction information.
savePoint	Single logical value. Value determines whether to perform hydrolysis or ozonolysis on a given alkene group. Recursion allows for both reactions to be performed on a single alkene group.
skipCheck	Empty character vector for storing SMILES strings of predicted products. Used to improve efficiency by not performing the same prediction multiple times.

Value

Tibble containing product SMILES, list of sequential reactions for each product, and saved skipCheck strings.

PengGroup/indoortransformer documentation built on May 21, 2022, 12:05 a.m.