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

• Manipulating Large Molecule Files

• Rapid Similarity Searching of Large Molecule Files

• Enumerating Fragment Combinations

• Finding Core Fragment of a Molecule Series

• 🔄 Ring Perception

• Enumerating Atom Substitutions

Protein-Ligand Interactions

• 🔄 Accessing Interaction Hint Information

• 🆕 Print Protein-Ligand Interactions to Console

• 🆕 Print the Summary of Protein-Ligand Interactions for a Set of Molecules
• 🆕 Serialize Protein-Ligand Interactions