Developed by a team of researchers from the University of Naples "Federico II", Open3DQSAR is designed to be highly customizable and extensible, making it an ideal tool for researchers with diverse backgrounds and expertise. The software is written in Python and uses the popular PyMOL library for 3D molecular visualization.
Let’s walk through a minimal example. Assume you have a directory of aligned MOL2 files ( compounds/ ) and a CSV of biological activity ( pIC50.csv ). open3dqsar
The future of Open3DQSAR looks bright, with a range of new features and algorithms in development. Some of the future directions for the software include: Developed by a team of researchers from the