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Python Programming Manual | ||||
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Python Programming Manual | ||||
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As a way of comparing chemical functionality, the Shape toolkit also provides a color overlap function, OEColorOverlap. The underlying algorithm is similar to pure shape, but instead of overlapping all heavy atoms, in this case we overlap similarly tagged color atoms. The decision of what becomes a color atom is done using SMARTS pattern matching. And the radius and weight of color interactions is completely user-definable.
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Python Programming Manual | ||||
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