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small chemical compounds from PDBeChem ChEMBL KEGG IntEnz "ChEBI". 60,000 Chematica: Merck: organic chemicals reaction pathway calculation; Beilstein CAS SMILES proprietary 7,000,000 ChEMBL: Chemicals from European Molecular Biology Laboratory EMBL: molecules with drug-like properties "ChEMBL". 1,961,000 cheML.io
This database is released under the BSD license. R&D Chemicals - Free compound search by chemical name, CAS Number, structure and substructure; See also: PubChem, Entrez, PubMed,GenBank, Chemical database, CAS Registry Number, List of inorganic compounds, List of organic compounds, List of biomolecules, List of minerals, Inorganic compounds by ...
PubChem is a database of chemical molecules and their activities against biological assays.The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of the United States National Institutes of Health (NIH).
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 ...
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.
Organic compounds were traditionally characterized by a variety of chemical tests, called "wet methods", but such tests have been largely displaced by spectroscopic or other computer-intensive methods of analysis. [20] Listed in approximate order of utility, the chief analytical methods are:
A means of handling the input from large compound libraries is needed. This requires a form of compound database that can be queried by the parallel cluster, delivering compounds in parallel to the various compute nodes. Commercial database engines may be too ponderous, and a high speed indexing engine, such as Berkeley DB, may be a better ...
Mellitic acid, which contains no C-H bonds, is considered a possible organic compound in Martian soil. [15] Terrestrially, it, and its anhydride, mellitic anhydride, are associated with the mineral mellite (Al 2 C 6 (COO) 6 ·16H 2 O). A slightly broader definition of the organic compound includes all compounds bearing C-H or C-C bonds.