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Solvent Selection Tool ACS Green Chemistry Institute: Solvents Principal components analysis of physical properties curated "Solvent Selection Tool". 272 [11] SPRESI web: InfoChem Gesellschaft für chemische Information mbH organic molecules and reactions organic structures from literature "SPRESI". 5,800,000 SpringerMaterials Springer: solid ...
3D printed model of 1-methyl-2,3,4,5-tetrakis((trimethylsilyl)ethynyl)-1H-pyrrole structure. CSD Identifier: XURZAN. Each data set in CSD can be openly viewed and retrieved using the free Access Structure service. Through this web-browser based service, users can view the data set in 2D and 3D, obtain some basic information about the structure ...
Read and save structures in various chemistry file formats. Determine if one structure is a substructure of another (substructure matching). Determine if two structures are equal (exact matching). Identification of substructures common to structures in a set (maximal common substructure, MCS). Disassemble molecules, splitting into fragments.
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
In organic structural chemistry, the configuration of a double bond can be described with cis and trans, in case it has a simple substitution pattern with only two residues. The position of two residues relative to one another at different points in a ring system or a larger molecule can also be described with cis and trans if the structure's ...
Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae).While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage.
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Structural chemistry is a part of chemistry and deals with spatial structures of molecules (in the gaseous, liquid or solid state) and solids (with extended structures that cannot be subdivided into molecules). For structure elucidation [1] a range of different methods is used.