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This new format is based on a connection table approach, instead of a linear encoding scheme, to describe the carbohydrate sequences, with a controlled vocabulary to name monosaccharides, adopting IUPAC rules to generate a consistent, machine-readable nomenclature.
SA2 stores unique molecules under the form of a connection table in MDL Mol-format.
In order to avoid this behavior, a connection table keeps track of all on-going connections.
Along with the "dead" image comes a connection table and an InChI, all formatted and ready for indexing and reuse.
In the 1970s there was this SANSS (Structure and nomenclature search system) which essentially was a connection table format.
Finally, the framework also has a connection table that keeps track of requested and/or established connections.
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The compound representation in CDD Vault can be accessed via the text compound descriptors (as in the Supplemental Table 1) or in a batch connection table format as an MDL format structure data file (*.sdf) that is universally read by all chemistry aware software.
There are multiple available representation formats for a chemical compound including a systematic name (e.g., IUPAC Name), a molfile connection table [1], and string representations such as various flavors of SMILES [2] and the InChI [3].
Assuming that the composition of the molecule is known, and the desired output is an arrangement of atoms and bonds onto a flat surface, the process of building up the diagram can be described as a series of primitive unit steps, leading to a molecular connection table, with 2 D coordinates for each atom [13].
The latter option can be used to create disconnected structures (e.g., salts) from a single molecule, thus providing a work-around for the current limitation of FlaME to handle only a single connection table.
This greatly reduces the required storage space and is faster than handling a whole connection table [16].
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com