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Compounds are represented by square nodes, conformers by round nodes.
Key residues (lines) are only shown and Compounds are represented as sticks.
Key residues involved in the interactions are labelled and the compounds are represented as lines.
The gas oil compounds as well as the sulphur bearing compounds are represented by five pseudo-components.
In M-path [37], compounds are represented by chemical feature vectors that account for 318 atom and bond feature types.
The investigated compounds are represented as R[Co(GH 2I2] where GH− is ethanedial dioximate or glyoximate and R = H+, NH4+, Et4N+, Hqn+ (quinoleinium).
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If the bonding in these compounds is represented with doubly bonded structures e.g., −S =O)− for sulfoxide and −S =O 2− for sulfone the sulfur atoms "see" 10 and 12 valence electrons, respectively.
The MS spectrum of some of the compounds is represented in Fig. 2.
An important way leading to its utilization as a renewable source of valuable phenolic compounds is represented by olefin metathesis.
Likewise, pair-wise alignment between the molecules is constructed using dynamic programming [3], with the compounds being represented as unique SMILES.
All the compounds were represented as CFP fingerprints and we calculated all against all p-values for each class, similarly to how we previously clustered structures to generate refined families from filtered families.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com