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Yet when considering the full descriptor sets, the clustering pattern shift significantly.
The plot on the left is for the model built with a full descriptor set and the plot on the right is for a limited descriptor set.
The plot on the left uses a full descriptor set while the plot on the right is for a model using a limited descriptor set.
The full descriptor set for each molecule of the training and independent validation sets is provided as supplementary material (Additional files 3 and 4): Molecular Descriptors generated by E-DRAGON[55, 56]- E-DRAGON is the free online version of DRAGON and it generates a matrix of 1666 molecular descriptors for the dataset based on the compounds' structure [13].
This shows that using half of the descriptor for indexing allows a fast and accurate approximation of using the full descriptor.
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Retrieval result of top-250 using first 60 invariants in the descriptor vectors covered 94.8% of the top-25 retrieval result using the full descriptors as shows in Figure 6.
Each molecule is described by 203 2D and 3D descriptors, which is the full range of descriptors available in the software MOE 2004.03 [5].
In the first instance, compound structures are subjected to a common representation with the function StandardiseMolecules. Proteins are encoded with 8 types of amino acid and/or 13 types of full protein sequence descriptors, whereas camb enables the calculation of 905 1D physicochemical descriptors for small molecules, and 14 types of fingerprints, such as Morgan or Klekota fingerprints.
Each volume reconstruction is stored with a full set of descriptors along with tilt images and any derived products such as segmented objects and animations.
Therefore, it is possible to operate on the full set of descriptors and to generate hashed fingerprints.
First, we use the method of Section 4.1 to compute the full-size VLAD descriptor for Holidays and Flickr1M.
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com