Introduction
Installation
Applications
CDPL Python Tutorial
CDPL Python Cookbook
1. Processing of Chemical Data
1.1. Molecules
1.1.1. Input and Output
1.1.2. Fragmentation and Extraction of Substructures
1.1.3. Structure Standardization, Curation and Database Preparation
1.1.4. Substructure Search
2. Pharmacophore Generation and Processing
3. Calculation of Molecule, Atom and Bond Properties
4. Calculation of Molecule and Pharmacophore Descriptors
5. 3D Structure and Conformer Generation
6. Force Field Calculations
CDPL API Documentation
Release Notes
Acknowledgements
Bibliography
Index
CDPKit
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CDPL Python Cookbook
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1.
Processing of Chemical Data
»
1.1.
Molecules
»
1.1.2.
Fragmentation and Extraction of Substructures
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1.1.2.
Fragmentation and Extraction of Substructures
1.1.2.1. Extraction of Atom Environments