| 摘要 |
Generally, the present invention provides and uses a set of descriptors of three-dimensional molecular property fields. A portion of the descriptors are calculated in such as way as to separate property fields from the underlying structure of the molecule. These descriptors are calculated through reference to a property field center. Thus, only if the property field changes, such as by moving an atom having a non-zero property value, will the descriptors need to be recalculated. Additionally, a portion of the descriptors do relate to the underlying molecular structure, only these descriptors contain information from more than one reference point. In particular, a displacement is determined between a property field center and the centroid of a molecule. This descriptor contains information from two reference points. Furthermore, components of a property field are mapped onto a principal geometric frame, which essentially references the property field to the molecular shape. These descriptors thus contain information relating to the geometric frame of the molecule.
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