Filter outputs of Docking

This document describes how to filter the outputs of Docking based on various properties.

Here we assume that you have constructed a Complex object and successfully run Docking. Following convention, we assume that the Complex object is called sim.

Fetch docked poses

First, we get the results of Docking in a pandas DataFrame using:

poses = sim.docking.get_poses()

Inspecting the poses object shows us:

LigandSet with 2246 ligands

157 unique SMILES

Properties: Binding Energy, POSE SCORE, SCORE, SMILES, initial_smiles

Use .to_dataframe() to convert to a dataframe, .show_df() to view dataframewith structures, or .show() for 3D visualization

Plot docking results

The metrics of all docked poses can be plotted in a scatter plot using:

poses.plot()

Pick top results

We can pick the top pose for each SMILES string using:

poses.filter_top_poses()