1.1. Molecules

• 1.1.1. Input and output
  • 1.1.1.1. Sequential input
  • 1.1.1.2. Retrieval and processing of mdl sd-file structure data
• 1.1.2. Fragmentation and extraction of substructures
  • 1.1.2.1. Extraction of atom environments
• 1.1.3. Standardization and curation
  • 1.1.3.1. ChEMBL structure curation pipeline
  • 1.1.3.2. Generating protonation states at physiological pH
• 1.1.4. Substructure search
  • 1.1.4.1. Testing for the presence of substructures