eval.atomic.desc

molecule

A character vector of atomic descriptor class names

which.desc

Optional. Default <code>FALSE</code>. Toggle verbosity.

verbose

Compute descriptors for each atom in a molecule

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

eval.atomic.desc: Compute descriptors for each atom in a molecule

Description

Usage

Arguments

Value

See Also