Shape Toolkit
Java Programming Manual
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Shape Toolkit Java Programming
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1. Introduction
1 OEShape Programming Manual
Subsections
1. Introduction
1.1 History
2. Theory
2.1 Molecular Shape
2.2 Shape Characteristics and the Use of Gaussians
3. Calculating simple overlap
3.1 Overlap methods
3.2 Radii approximations
3.3 Using hydrogens
3.4 Adding scores to molecules using SD data
4. Color overlap
4.1 Overlap of color atoms
4.2 Using built-in color force fields
4.3 OEColorForceField
4.3.1 User-defined interactions
4.3.2 Writing color force field files (CFF)
5. Best Overlay
5.1 Starting positions for optimization
5.2 Ways to deal with OEBestOverlay results
5.3 Saving aligned structures
5.4 Using color along with shape
6. Calculating shape characteristics
Shape Toolkit
Java Programming Manual
Previous:
Contents
Up:
Shape Toolkit Java Programming
Next:
1. Introduction
Documentation released on June 4, 2008.
