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Advanced reaction enumeration features are illustrated in Figure 1.
The combinatorial chemistry related reaction enumeration features are considerably enhanced.
Figure 1 Advanced reaction enumeration features: (left) The Variable RGroup feature allows the definition of chemical groups which can be flexibly attached to predefined atoms.
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Finally, explicit enumeration of complex features may also introduce a large number of unnecessary features, which will increase the running time of probability estimation.
Features requires as input the segment definition, and optionally the enumeration of desired features.
Please see Methods for details of the feature enumeration procedure we employed given two types of features.
The interpretation is achieved by investigating the model's behaviour on either specific structural motifs or an enumeration of a feature vector.
To do this we undertake combination enumeration on the feature, either by direct enumeration of the fingerprint itself (approach 1), or by fragmenting the structure and linking bits in the fingerprint to atoms and bonds in the query (approach 2).
Many of them feature enumeration of all solutions, as well as counting and also credulous and skeptical reasoning.
Our proposed feature selection for graph data is integrated to the subgraph mining process, which can efficiently prune the search space, thereby avoiding exhaustive enumeration of all subgraph features.
The feature vector enumeration approach sufferers from computational intractability when the fingerprints are complex.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com