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NCI Database Compound, substance, and bioactivity data, advanced search panel; NIST Chemistry WebBook Compound data and spectra; Chemical catalogue Compounds search engine; Chemfinder Compound data (cookie-based accession limit) SDBS Spectra (UV/Vis, IR, NMR) Bordwell pKa Table pK a values in DMSO; Organic Synthesis Selected and commented reactions
Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
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.
SQL, ODBC, JDBC, ADO.NET, Embedded SQL, C, C++, Python Proprietary Mimer SQL is a general purpose relational database server that can be configured to run fully in-memory. Mimer SQL has full ACID support, support for stored procedures and is the only database that has a full score on SQL compliance Mnesia: Ericsson: 2014 Open Source Erlang License
Download QR code; Print/export ... This is a list of online databases accessible via ... (the Frequency of INherited Disorders database) FishBase; Flags of the World;
For example, a chemical database might store a molecule with stereochemistry unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or racemic. Each of these would be considered a different record in a chemical registry system.
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
SQLAlchemy offers tools for database schema generation, querying, and object-relational mapping. Key features include: A comprehensive embedded domain-specific language for SQL in Python called "SQLAlchemy Core" that provides means to construct and execute SQL queries. A powerful ORM that allows the mapping of Python classes to database tables.