Lipinski Evaluation of Drug Molecules"

In LipinskiFilters: Computes and Visualize Lipinski's Parameters

Usage To get started with LipinskiFilters, load the package using:

library(LipinskiFilters)

Set working directory containing co-catenated compounds in SDF format

file<-system.file("extdata", "test.sdf", package = "LipinskiFilters")

Read sdf molecules

mols<-load.molecules(file)

Computing Molecular Properties You can compute molecular properties using the compute_properties function. Here's an example:

properties <- compute_properties(mols)
print(properties)

Creating Lipinski Plots Visualize Lipinski Rule of Five parameters using the create_lipinski_plots function:

create_lipinski_plots(properties)

Druglikeness evaluation

assess_drug_likeness(properties)

Bioavailability prediction

predict_oral_bioavailability(properties)

LipinskiFilters documentation built on May 29, 2024, 1:37 a.m.