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On clicking the connect atom button in the browser window, the connection table for a group of coordinates representing a molecule is created and displayed in the output text area.
Requires the connection table connsnq to be loaded.
Three sets of molecular descriptors computable from connection table information are defined.
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.
AN atomic number, AS atomic symbol, CT connection table.
The technology of WWMM can support concepts such as molecule (connection table) and substance independently.
Often it is the connection table and all other representations or identifiers (names, SMILES, InChI, etc).
The connection table validations include, but are not limited to the checks listed below.
For instance, there is currently support for only one connection table at a time.
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The greatest impact is due to abandoning hashing for the connection table comparison and introducing lists to be minimized additional to the connection table.
Two-dimensional descriptors are derived from the connection table [8], whilst three-dimensional descriptors use geometric information from molecular structures in three-dimensional space [9].
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com