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

• Accessing Interaction Hint Information

• Manipulating Large Molecule Files

• Rapid Similarity Searching of Large Molecule Files

• Similarity Searching of Large Molecule Files

• Enumerating Fragment Combinations

• Finding Core Fragment of a Molecule Series

• Ring Perception

• Enumerating Atom Substitutions