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A small molecule may have multiple structure representations, thus there are several instances of ChemicalStructure relating to the small molecule.
As such, considering multiple structure representations provides a broader picture of the diversity of the compounds libraries.
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Figure 2 Standard molecular structure representations.
Through the choice of how to structure representations of propositions.
Structure representations were generated with Pymol (DeLano Scientific LLC).
Topology and secondary structure representations of the AcrB protomers.
Our structure representations are rooted, ordered, labelled trees.
Since the most common use case scenario for multiple structures and data involves representation in a tabular format, roughly analogous to a spreadsheet with a molecular datatype, it makes sense to define the core data format in this way, whereby more exotic data arrangements are mapped onto the table with higher order metadata.
Furthermore, a multiple representation structure, referred to as Evolved Buffer-Tree (EBT), is also introduced.
"Dividing responsibilities among multiple structures is never a good idea.
Figure 4 Chip structure representation.
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