Patent
1997-06-10
2000-09-26
Teska, Kevin J.
G06G 748
Patent
active
061252352
ABSTRACT:
A computer assisted method for generating a representation of a three dimensional structure of a molecule is described. The invention recursively filters an a priori vector of structural parameters, representative of the three dimensional structure of the molecule, based upon experimental observations relating to the structural parameters. The invention produces a refined vector of structural parameters and an associated covariance matrix indicating the accuracy of the vector. The invention includes a set of non-linear functions which implement a model relating the observations to the vector of structural parameters. The recursive steps of the method include a prediction step and an update step. During the prediction step, the non-linear model is analyzed by statistical methods. Only the results of the prediction step are incorporated in the update step, thus isolating the non-linear aspects of the model within the prediction step.
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Karlov Valeri I.
Padilla Carlos E.
Jones Hugh
Photon Research Associates, Inc.
Teska Kevin J.
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