G16CCOMPUTATIONAL CHEMISTRYCHEMOINFORMATICSCOMPUTATIONAL MATERIALS SCIENCE G16C10/00 G16C10/00Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures G16C20/10Analysis or design of chemical reactions, syntheses or processes G16C20/20Identification of molecular entities, parts thereof or of chemical compositions G16C20/30Prediction of properties of chemical compounds, compositions or mixtures G16C20/40Searching chemical structures or physicochemical data G16C20/50Molecular design, e.g. of drugs G16C20/60In silico combinatorial chemistry G16C20/62Design of libraries G16C20/64Screening of libraries G16C20/70Machine learning, data mining or chemometrics G16C20/80Data visualisation G16C20/90Programming languagesComputing architecturesDatabase systemsData warehousing G16C60/00Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation G16C99/00Subject matter not provided for in other groups of this subclass