get_descriptor_meta_data: Metadata for CDK descriptors

In bachi55/rcdkTools: rcdkTools

Description

This function returns the metadata, e.g. needs 3D, is sclar, etc., for the specified descriptor. This information is mainly extracted from the CDK java code.

Usage

get_descriptor_meta_data(desc_name)

Arguments

desc_name

string, rcdk-like descriptor name

Value

named list containing the descriptor metadata:

• is_3D, boolean indicating whether the descriptor requires 3D coordinates

• conf_func, list of rcdk molecule-configuration functions to be applied before descriptor calculation

• clone_atom_container, boolean indicating, whether the atom container should be cloned before the descriptor is calculated.

• desc_params, vector of names lists that can be passed to the descriptor

• d_type, string either float or int(eger)

• d_length, length of the descriptor vector

bachi55/rcdkTools documentation built on Nov. 3, 2019, 2:06 p.m.