Molpher-lib: Systematic Chemical Space Exploration with Molecular Morphing¶

This library is essentially a fork of thede novo drug design frameworkMolpher. Molpher isa program developed to tackle systematic exploration of chemical spaceusing an intuitive atom-based method calledmolecular morphingto sample new and potentially useful chemical structures. The task of Molpher is to bring the idea of molecularmorphing to non-technical users. Therefore, it contains a richgraphical user interface with visualizations of chemical space and other GUI features that helpto analyse and oversee the exploration.

Over the years, however, as we learnt more about this conceptand its potential, the need to adjust certain parts ofthe exploration algorithm for different purposes became more imminent and Molpher-lib was born. It wraps the coreidea of Molpher in a user-friendly programming interface (also available from Python)that can be used to drive theexploration in a more nuanced way or to implement entirely new use cases.

If you wish to jump right in, you can take a look at thetutorial. It showcases someof the typical tasks that the library was designed for and should get any new users acquainted with it quickly. If you wishto know more about molecular morphing itself and how this library can be useful inde novo drug design,you may continue reading the nextsection. To understand the concept of molecular morphing more in depth,you can check out theoriginal paper on the Molpher software.

Table of Contents¶

Indices and Search¶

• Module Index

• Index

• Glossary