Introduction
Installation
Applications
CDPL Python Tutorial
CDPL Python Cookbook
1. Processing of Chemical Data
2. Pharmacophore Generation and Processing
3. Calculation of Molecule, Atom and Bond Properties
3.1. Atomic Properties
3.2. Molecular Properties
3.2.1. Functional Groups
4. Calculation of Molecule and Pharmacophore Descriptors
5. 3D Structure and Conformer Generation
6. Force Field Calculations
7. Molecular Shape Analysis and Alignment
CDPL API Documentation
Release Notes
Acknowledgements
Bibliography
Index
CDPKit
CDPL Python Cookbook
3.
Calculation of Molecule, Atom and Bond Properties
3.2.
Molecular Properties
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3.2.
Molecular Properties
3.2.1. Functional Groups