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2019-02-02 23:23:31.199591
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CPC – G16C – 2019.02 G16C COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE Definition statement This place covers: Data processing methods or systems for the storage, retrieval, analysis, distribution or visualisation of physicochemical or structural data of chemical particles, elements, compounds, or mixtures. Computational theoretical chemistry and computational materials science. Data processing methods or systems for investigating physics or chemistry of new or existing materials or phenomena associated with their design, synthesis, processing, characterization, or utilisation. This group also covers computational chemistry and computational materials science methods or systems where the digital data processing is inherent or implicit, although not explicitly mentioned. Relationships with other classification places This subclass covers computational chemistry, which comprises computational theoretical chemistry, chemoinformatics, and computational materials science, whereas subclass G16B covers bioinformatics. In order to determine whether classification should be directed to this subclass or to subclass G16B , one has to take into account the type of molecule(s), whose characterising features are processed by a computational algorithm. Following the definition statements of computational chemistry, computational materials science and bioinformatics, processing of data related to chemical entities (i.e. chemical particles, elements, compounds, mixtures) and/or materials should be classified under G16C . Processing of data related to nucleic acids, proteins, peptides and/or amino acids should be classified under G16B . References Informative references Attention is drawn to the following places, which may be of interest for search: Investigating or analysing materials by determining their chemical or physical properties G01N Chromatographic signal analysis G01N 30/86 Systems controlled by a computer G05B 15/00 Computer input/output arrangements G06F 3/00 Computer architectures or program control G06F 9/00 Information retrieval; Database structures therefor; File system structures therefor G06F 16/00 Complex mathematical operations G06F 17/10 Computer-aided design G06F 17/50 Pattern recognition G06K 9/00 Computer systems using neural network models G06N 3/02 1
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