plsqsar: Predicting hydrolysis rates based on Quantitative...

In jaypat87/HTdescR: Hammett-Taft type sigma descriptor calculator

Description

Predict hydrolysis rates based on QSAR model using a variety of machine learning regressions such as random forest, support vector machine, partial least squares, and multiple linear regression.

Usage

plsqsar(TrainingSet, TestSet, ...)

Arguments

...	arguments from the fmcsR::fmcbatch such as a and b
smile	SMILES string for a chemical fragment in character, factor, or SMIset datatype.
HT.type	The type of Hammett-Taft (HT) descriptor; valid inputs include "taft", "meta", "para", "ortho", "induction", "es" and "user" for a user defined sigma descriptor.

Value

A list containing tanimoto coefficient for the closest matching MCS, SMILES string of the MCS, and index nuber of the matched fragment from the library.

Examples

htdesc (smile = "CCC", HT.type = "taft", sigma.selection = "A")

jaypat87/HTdescR documentation built on May 15, 2019, 3:18 p.m.