bachi55/rcdkTools: rcdkTools

Set of wrappers around rcdk-package functions. For examples, this package performs atom configuration specific for each molecular fingerprint prior their calculation. Same holds for molecular descriptors. It also provides functionality to store fingerprints and descriptors into a matrix, cvs-file respectively as json-file.

Getting started

Package details

Authorperson("Eric", "Bach", email = "", role = c("aut", "cre"))
MaintainerEric Bach <>
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
bachi55/rcdkTools documentation built on Nov. 3, 2019, 2:06 p.m.