calculate_descriptor_from_smiles: Calculate molecular descriptors from SMILES

In bachi55/rcdkTools: rcdkTools

Description

This function takes a set of SMILES and calculates for those the different desired molecular descriptors provided by the CDK library through rcdk.

Usage

calculate_descriptor_from_smiles(smiles, desc_name, skip_3D_desc = TRUE,
  verbose = FALSE)

Arguments

smiles	list of strings (1 x n_samples)
desc_name	string, name of the descriptor to calculate
skip_3D_desc	boolean, indicating whether descriptors that require 3D coordinates should be skipped. Return value of the function will be NULL in this case.
verbose	boolean, should the function be verbose

Value

named list

• desc_vals, named list with the descriptor vectors for each SMILES

• d_type, string data type of the descriptor

• desc_params, named list of descriptor parameters used

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