compute_properties {LipinskiFilters}

Compute molecular properties

Description

This function computes molecular properties based on input molecules.

Usage

compute_properties(mols)

Arguments

mols

Molecules data.

Value

Data frame with calculated properties including Molecular Weight (MW), number of Hydrogen Bond Donors (nHBDon), number of Hydrogen Bond Acceptors (nHBAcc), Topological Polar Surface Area (TPSA), and ALogP.