htdesc: Get Hamett-Taft descriptor for a single chemical fragment

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

Description

Get values of Hammett-Taft descriptors for a given chemical fragment in SMILES string format by iterating through a lookup table. In case an exact match isnt found, this function uses a mismatch tolerant maximum common substructure (fMCS) based fragment substitution library to get the HT dexcriptors with highest tanimoto coefficient.

Usage

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

Arguments

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.
sigma.selection	The type of sigma to be returned; valid inputs include "A", "B", "C", "D", "E", "F", "G", "H", and "U"
...	arguments from the fmcsR::fmcbatch such as a and b

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.