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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 ...
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 ...
Reaxys is a web-based tool for the retrieval of information about chemical compounds and data from published literature, including journals and patents. The information includes chemical compounds, chemical reactions, chemical properties, related bibliographic data, substance data with synthesis planning information, as well as experimental procedures from selected journals and patents.
This “knowledge base” is used both to search for possible chemical structures that match the input data, and to learn new “general rules” that help prune searches. The benefit Dendral provides the end user, even a non-expert, is a minimized set of possible solutions to check manually.
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.
It is commonly used for the identification of organic compounds from electron ionization mass spectrometry. [3] [4] Organic chemists obtain mass spectra of chemical compounds as part of structure elucidation and the analysis is part of many organic chemistry curricula.
The CCDC grew out of the activities of the crystallography group led by Olga Kennard OBE FRS in the Department of Organic, Inorganic and Theoretical Chemistry of the University of Cambridge. From 1965, the group began to collect published bibliographic, chemical and crystal structure data for all small molecules studied by X-ray or neutron ...
The CAS database is the most comprehensive repository for data on organic compounds. The search tool SciFinder is offered. The Beilstein database contains information on 9.8 million substances, covers the scientific literature from 1771 to the present, and is today accessible via Reaxys. Structures and a large diversity of physical and chemical ...