read_full_chemdes: Read Full ChemDes

In jack-davison/chemdesr: Obtain Data from the ChemDes Platform

Read Full ChemDes

Description

This function scrapes all available chemical information from ChemDes, a free web-based platform for the calculation of molecular descriptors and fingerprints. This is effectively just a wrapper around read_chemdes which automatically reads in Chemopy, CDK, RDKit, Pybel, and PaDEL data for the given smiles.

Usage

read_full_chemdes(smile, chatty = F)

Arguments

smile	A simplified molecular-input line-entry system ("SMILES") string.
chatty	TRUE/FALSE. If TRUE, will print messages to the console updating you of the stage of scraping.

Value

A "wide" tibble of chemical information, labelled with the SMILES string.

Author(s)

Jack Davison, [e-mail]

jack-davison/chemdesr documentation built on Sept. 24, 2022, 10:22 a.m.