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Huge Molecular Database Elegant Mathematics LLC: Small molecules (most of entries have <100 atoms) major conformers with its 3D and easy search on them M good correlated with PubChem on data that is available on PubChem "HugeMDB". 102 million ICSC ILO International Chemical Safety Cards International Labour Organization: CAS, EC number ...
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 ...
A chemical database is a database specifically designed to store chemical information. ... Chemists can search databases using parts of structures, ...
Substructure search is used to retrieve from a database of chemicals those which contain the pattern of atoms and bonds specified by a user. It is implemented using a specialist type of query language and in real-world applications the search may be further constrained using logical operators on additional data held in the database.
Each hit provides information about synonyms, chemical properties, chemical structure including SMILES and InChI strings, bioactivity, and links to structurally related compounds and other NCBI databases like PubMed. In the text search form the database fields can be searched by adding the field name in square brackets to the search term.
A database of biomedical and life sciences literature with access to full-text research articles and citations. [56] Includes text-mining tools and links to external molecular and medical data sets. A partner in PMC International. [57] Free EMBL-EBI [58] FSTA – Food Science and Technology Abstracts: Food science, food technology, nutrition
From 1965, the group began to collect published bibliographic, chemical and crystal structure data for all small molecules studied by X-ray or neutron diffraction. With the rapid developments in computing taking place at this time, this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD).
The worldwide Protein Data Bank [12] is an excellent source of protein and nucleic acid molecular coordinate data. The data is three-dimensional and provided in Protein Data Bank (PDB) format. eMolecules is a commercial database for molecular data. The data includes a two-dimensional structure diagram and a smiles string for each compound.