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R is the reference shape.
This approach is repeated for each common reference shape.
The continuous black line indicates the reference shape.
Addition of a new reference shape will require the precomputation step of comparing all existing database conformers to the new reference shape.
This is repeated for each common reference shape and only the best superposition is kept.
If no reference shape is found to be in common, AR-0.73 cannot produce an alignment.
If there is sufficient similarity to a reference shape, the corresponding binary bit is set.
First, the alignment of the conformer to the reference shape was retained during shape fingerprint generation.
For all the unassigned conformers, the shape Tanimoto to the most similar reference shape is stored.
This work demonstrated that similar conformers align to a reference shape in a similar way.
Open image in new window Fig. 8 The configuration of the reference shape.
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