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Inorganic Material Database National Institute for Materials Science: crystal structures "AtomWork". 82,000 Beilstein Beilstein database: Elsevier: organic compounds properties closed access BIAdb Benzylisoquinoline Alkaloid Database "BIAdb". 846 BindingDB The Binding Database
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
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.
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.
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.
CakePHP, ORM and framework, open source (scalars, arrays, objects); based on database introspection, no class extending; CodeIgniter, framework that includes an ActiveRecord implementation; Yii, ORM and framework, released under the BSD license. Based on the ActiveRecord pattern; FuelPHP, ORM and framework for PHP, released under the MIT ...
ZODB stores Python objects using an extended version of Python's built-in object persistence (pickle). A ZODB database has a single root object (normally a dictionary), which is the only object directly made accessible by the database. All other objects stored in the database are reached through the root object.