calc.all.desc: Retrieve a Java instance of VegajavaR.

In marcabrus/VegaJavaR: Descriptor Calculation, implementation in R

Description

Retrieve a Java instance of VegajavaR, with the training file specified. Language model is trained before the instance is returned. The spell corrector is adapted from Peter Norvig's demonstration.

Usage

calc.all.desc(list.of.smiles, addH = "false", corr.edge.adj = "false",
  aug.corr.ed = "true")

Arguments

list.of.smiles	vector of smiles
addH	if true ad hidrogen to structure
corr.edge.adj	if true corrects edge adjacency
aug.corr.ed	if true augments and corrects edge adjacency

Value

matrix with the calculated descriptors

marcabrus/VegaJavaR documentation built on May 26, 2019, 6:57 p.m.