OEChem Toolkit 4.1.0.0

• Introduction
  • How to read this manual
  • OEChem and Informatics
• Theory
  • OEChem Theory
    • Molecules
    • Molecule Reading and Writing
    • Tagged Data Manipulation
    • Atom and Bond Traversal
    • Atom, Bond, and Conformer Indices
    • Atom Properties
    • Bond Properties
    • Valence Models
    • Molecule Properties
    • Ring Perception
    • Aromaticity Perception
    • Connectivity Perception
    • Stereochemistry Perception
    • Formal and Partial Charges
    • 2D Coordinate Generation
    • Molecule Styling
    • Pattern Matching
    • Substructure Search with MDL Queries
    • Reactions
    • Multi-conformer Molecules
    • Molecular Database Handling
    • Design Decisions
    • Multi-Threading
    • Predicate Functors
    • OEMolRecord
    • Periodic Table Functions
    • SMILES Line Notation
    • SMARTS Pattern Matching
    • Atom Stereo From Bond Stereo
    • InChI validation
  • OESystem Theory
    • Command Line Interface and Options
    • Command Line Interface Definition
    • Generic Data
    • OERecord
  • OEBio Theory
    • Biopolymers
    • Protein Preparation
    • Macromolecule Conformations
    • Interaction Perception
    • Receptors
  • OEGrid Theory
    • Scalar Grids
• Examples
  • OEChem Examples
    • Molecule processing
    • Reactions
    • Molecule searching
    • Molecule alignment
    • SDF specific
    • Molecule information examples
    • 2D coordinate generation examples
    • 3D Molecule Styling examples
    • Miscellaneous examples
  • OEBio Examples
    • Extracting Protein Backbone
    • Extracting Ligand from OEDesignUnit
    • Printing protein amino acids histograms
    • Splitting a Macro-molecular Complex
    • Splitting a Macro-molecular Complex Efficiently and Flexibly
    • Split a Macro-molecular Complex Into Fragments
    • Preparing a Protein
    • Perceive and Print Protein-Ligand Interactions
  • OEMath Examples
    • Fitting model with kernel PLS
  • Python Cookbook Examples
• API
  • OEChem API
    • OEChem Classes
    • OEChem Constants
    • OEChem Functions
  • Preliminary OEChem API
    • Preliminary OEChem Classes
    • Preliminary OEChem Constants
    • Preliminary OEChem Functions
  • OESystem API
    • OESystem Classes
    • OESystem Constants
    • OESystem Functions
  • Preliminary OESystem API
    • Preliminary OESystem Classes
    • Preliminary OESystem Constants
    • Preliminary OESystem Functions
  • OEPlatform API
    • OEPlatform Classes
    • OEPlatform Constants
    • OEPlatform Functions
  • OEMath API
    • OEMath Classes
    • OEMath Constants
    • OEMath Functions
  • OEBio API
    • OEBio Classes
    • OEBio Constants
    • OEBio Functions
  • Preliminary OEBio API
    • Preliminary OEBio Classes
    • Preliminary OEBio Constants
• Release History
  • OEChem TK 4.1.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OESystem TK 4.1.0
    • New features
  • OEMath TK 4.1.0
    • New features
  • OEBio TK 4.1.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEGrid TK 4.1.0
    • Major bug fixes
  • OESystem TK 4.1.0
    • New features
  • OEMath TK 4.1.0
    • New features
  • OEChem TK 4.0.0
    • New features
    • Minor bug fixes
  • OEBio TK 4.0.0
    • New features
  • OESystem TK 4.0.0
    • New features
  • OEPlatform TK 4.0.0
  • OEGrid TK 4.0.0
  • OEChem TK 3.4.0
    • New features
    • Minor bug fixes
    • Python-specific changes
  • OESystem TK 3.3.1
  • OEPlatform TK 3.3.1
    • C++-specific changes
  • OEChem TK 3.3.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEBio TK 3.3.1
    • New features
    • Minor bug fixes
  • OESystem TK 3.3.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEPlatform TK 3.3.1
  • OEChem TK 3.3.0
    • New features
    • Minor bug fixes
  • OEBio TK 3.3.0
    • Minor bug fixes
  • OESystem TK 3.3.0
    • New features
    • Minor bug fixes
  • OEPlatform TK 3.3.0
    • General notices
  • OEGrid TK 3.3.0
    • New features
  • OEChem TK 3.2.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • OEBio TK 3.2.0
    • New features
    • Minor bug fixes
  • OESystem TK 3.2.0
    • New features
    • Minor bug fixes
  • OEPlatform TK 3.2.0
  • OEGrid TK 3.2.0
  • OEMath TK 3.2.0
    • New features
  • OEChem TK 3.1.1
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Documentation changes
  • OEBio TK 3.1.1
    • New features
    • Minor bug fixes
  • OESystem TK 3.1.1
    • Major bug fixes
  • OEPlatform TK 3.1.1
    • New features
  • OEGrid TK 3.1.1
    • Major bug fixes
  • OEMath TK 3.1.1
  • Version 3.1.0.2
    • OEChem TK 3.1.0.2
    • OEBio TK 3.1.0.2
  • Version 3.1.0
    • OEChem TK 3.1.0
    • OEBio TK 3.1.0
    • OESystem TK 3.1.0
    • OEPlatform TK 3.1.0
    • OEGrid TK 3.1.0
    • OEMath TK 3.1.0
  • Version 3.0.0.6
    • OEChem TK 3.0.0.6
    • OESystem TK 3.0.0.6
  • Version 3.0.0.5
    • OEChem TK 3.0.0.5
    • OESystem TK 3.0.0.5
    • OEGrid TK 3.0.0.5
  • Version 3.0.0
    • OEChem TK 3.0.0
    • OEBio TK 3.0.0
    • OESystem TK 3.0.0
    • OEPlatform TK 3.0.0
    • OEGrid TK 3.0.0
  • Version 2.3.0
    • OEChem TK 2.3.0
    • OEBio TK 2.3.0
    • OESystem TK 2.3.0
    • OEPlatform TK 2.3.0
    • OEGrid TK 1.6.4
  • Version 2.2.0
    • OEChem TK 2.2.0
    • OEBio TK 2.2.0
    • OESystem TK 2.2.0
    • OEPlatform TK 2.2.0
    • OEGrid TK 1.6.3
  • Version 2.1.5
    • OEChem TK 2.1.5
    • OEBio TK 2.1.5
    • OEPlatform TK 2.1.5
    • OESystem TK 2.1.5
  • Version 2.1.4
    • OEChem TK 2.1.4
    • OESystem TK 2.1.4
    • OEBio TK 2.1.4
  • Version 2.1.3
    • OEChem TK 2.1.3
    • OESystem TK 2.1.3
    • OEBio TK 2.1.3
    • OEGrid TK 1.6.0
  • Version 2.1.2
    • OEChem TK 2.1.2
    • OEBio TK 2.1.2
  • Version 2.1.1
    • OEChem 2.1.1
    • OEBio 2.1.1
    • OEPlatform 2.1.1
    • OESystem 2.1.1
  • Version 2.1.0
    • OEChem 2.1.0
    • OEBio 2.1.0
    • OEPlatform 2.1.0
  • Version 2.0.7
    • OEChem 2.0.7
    • OEBio 2.0.7
    • OESystem 2.0.7
    • OEPlatform 2.0.7
  • Version 2.0.6
    • OEChem 2.0.6
    • OEBio 2.0.6
    • OESystem 2.0.6
    • OEPlatform 2.0.6
    • OEGrid 1.5.3
  • Version 2.0.5
    • OEChem 2.0.5
    • OEBio 2.0.5
    • OESystem 2.0.5
    • OEPlatform 2.0.5
    • OEGrid
  • Version 2.0.4
    • OEChem 2.0.4
    • OEBio 2.0.4
    • OESystem 2.0.4
    • OEPlatform 2.0.4
    • OEGrid 1.5.1
  • Version 2.0.3
    • OEChem 2.0.3
    • OEBio 2.0.3
    • OESystem 2.0.3
    • OEPlatform 2.0.3
    • OEGrid 1.5.0
  • Version 2.0.2
    • OEChem 2.0.2
    • OEBio 2.0.2
    • OESystem 2.0.2
    • OEPlatform 2.0.2
    • OEGrid 1.4.7
  • Version 2.0.1
    • OEChem 2.0.1
    • OEBio 2.0.1
    • OESystem 2.0.1
    • OEPlatform 2.0.1
    • OEGrid 1.4.6
  • Version 2.0.0
    • OEChem 2.0.0
    • OESystem 2.0.0
    • OEPlatform 2.0.0
    • OEGrid 1.4.5
  • Version 1.9.3
    • OEChem 1.9.3
    • OESystem 1.9.3
    • OEPlatform 1.9.3
    • OEGrid 1.4.4
  • Version 1.9.2
    • OEChem 1.9.2
    • OESystem 1.9.2
    • OEPlatform 1.9.2
    • OEBio 1.9.2
    • OEGrid 1.4.3
  • Version 1.9.1
    • OEChem 1.9.1
    • OESystem 1.9.1
    • OEPlatform 1.9.1
    • OEBio 1.9.1
    • OEGrid 1.4.2
  • Version 1.9.0
    • OEChem 1.9.0
    • OESystem 1.9.0
    • OEPlatform 1.9.0
    • OEBio 1.9.0
    • OEGrid 1.4.1
  • Version 1.8.0
    • OEChem 1.8.0
    • OEBio 1.8.0
    • OEGrid 1.4.0
    • OESystem 1.8.0
    • OEPlatform 1.8.0
  • Version 1.7.7
    • OEChem 1.7.7
    • OEBio 1.7.7
    • OESystem 1.7.7
    • OEPlatform 1.7.7
  • Version 1.7.6
    • OESystem 1.7.6
    • OEBio 1.7.6
  • Version 1.7.5
    • OEChem 1.7.5
    • OEBio 1.7.5
    • OEGrid 1.3.5
    • OESystem 1.7.5
    • OEPlatform 1.7.5
  • Version 1.7.4
    • OEChem 1.7.4
    • OESystem 1.7.4
    • OEPlatform 1.7.4
    • OEBio 1.7.4
    • OEGrid 1.3.4
  • Version 1.7.3
    • OEChem 1.7.3
  • Version 1.7.2
    • OEChem 1.7.2
    • OESystem 1.7.2
    • OEPlatform 1.7.2
    • OEBio 1.7.2
    • OEGrid 1.3.3
  • Version 1.7.1
    • OEChem 1.7.1
  • Version 1.7.0
    • OEChem 1.7.0
    • OEGrid 1.3.2
    • OESystem 1.7.0
    • OEPlatform 1.7.0
  • Version 1.6.1
    • OEChem 1.6.1
    • OESystem 1.6.1
    • OEPlatform 1.6.1
  • Version 1.6.0
    • OEChem 1.6.0
    • OESystem 1.6.0
    • OEPlatform 1.6.0
  • Version 1.5.1
    • OEChem 1.5.1
  • Version 1.5.0
    • OEChem 1.5.0
  • Version 1.4.2
    • OEChem 1.4.2
    • OEBio 1.4.2
    • OESystem 1.4.2
    • OEPlatform 1.4.2
  • Version 1.4.1
    • OEChem 1.4.1
  • Version 1.4.0
    • OEChem 1.4.0
    • OEBio 1.4.0
    • OESystem 1.4.0
    • OEPlatform 1.4.0
  • Version 1.3.4
    • OEChem 1.3.4
    • OESystem 1.3.4
    • OEPlatform 1.3.4
  • Version 1.3.3
    • OEChem 1.3.3
    • OESystem 1.3.3
    • OEPlatform 1.3.3
  • Version 1.3.2
    • OEChem 1.3.2
    • OESystem 1.3.2
    • OEPlatform 1.3.2
  • Version 1.3.1
    • OEChem 1.3.1
    • OESystem 1.3.1
  • Version 1.3.0
    • OEChem 1.3.0
    • OESystem 1.3.0
    • OEPlatform 1.3.0