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Both SMILES and InChI are elegant solutions to encoding structural information in text where the string to structure conversion (and vice versa) can be done accurately by computer for small molecules.
The solubility and flexibility were greatly changed with the crystal structure conversion.
Fundamental trends were established between the chemical structure, conversion during polymerization, macromer molecular weight, rubbery modulus, and degradation rate.
The aggregate structure conversion in different molecular structures can be controlled in the form of sphere-like, rod-like, and vesicle-like structures.
Mechanistic study suggests that the Co-Pi/CoP undergoes composition and structure conversion during OER catalysis, which endows this electrode with the synergetically improved electrocatalytic OER activity.
Our most sophisticated algorithm (Algorithm TDQM) does not blindly convert queries to DNF (which would be easier to translate, but expensive); instead it performs a top-down mapping of a query tree, and does local query structure conversion only when necessary.
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However, 3D-structure conversion into 1D-sequence leads to lose some of the structural details of proteins.
The second is automated name-to-structure conversion, also termed chemical named entity recognition (CNER).
The data only regains its full value if an individual human redraws the structure using a chemical drawing package (or attempts to parse it with a bitmap-to-structure conversion tool).
A suite of tools have been developed and released, including the named entity recognition tool OSCAR [18 20], the syntactic analysis tool ChemicalTagger [21, 22] and the name-to-structure conversion tool OPSIN [23, 24].
Conventionally, chemical names (common, systematic), Chemical Abstract Registry numbers are extracted from the web-pages and transformed into corresponding molecular structures using name-to-structure conversion tools [19], name to structure relational database look-up methods [20], large scale key-value pair list [21], distributed relational database search [22] etc.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com