Open3DQSAR has a wide range of applications in medicinal chemistry and cheminformatics, including:
The descriptor matrix (samples x grid points) is massive (often >10,000 columns). PLS reduces this to latent variables. Open3DQSAR reports: open3dqsar
Open the log file. Look for:
To view contours, import my_model.ply into PyMOL: Open3DQSAR has a wide range of applications in
load my_model.ply
# Color by field value
set mesh_color, blue, my_model