Cheminformatics¶

The recipes in this chapter solve various cheminformatics problems such as similarity search, ring perception and manipulating molecular graphs.

Identifying Acceptor and Donor Atoms new

Accessing Interaction Hint Information

Manipulating Large Molecule Files

../_images/MolDatabasePerformanceComparison.png

Rapid Similarity Searching of Large Molecule Files

../_images/searchfastfp-performance.png

../_images/searchfastfp.png

Similarity Searching of Large Molecule Files

Enumerating Fragment Combinations

../_images/enumfrags.png

Finding Core Fragment of a Molecule Series

../_images/core-example.png

Ring Perception

../_images/samering2img-01.png

../_images/samering2img-02.png

../_images/samering2img-03.png

Enumerating Atom Substitutions

../_images/enumsubstitutions-one.png

../_images/enumsubstitutions-two.png

../_images/enumsubstitutions-three.png

../_images/enumsubstitutions-four.png