compute_properties {LipinskiFilters} | R Documentation |
This function computes molecular properties based on input molecules.
compute_properties(mols)
mols |
Molecules data. |
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.