Research Guides: Research Data Management: Chemistry

Chemistry

Cambridge Structural Database - downloadable client *
The complete packages are several Gigabytes in size and requires site and confirmation codes to register the product after it is installed and for the quarterly updates issued by Cambridge Crystallographic Data Centre.

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The CSD contains X-ray and neutron diffraction analyses of carbon-containing molecules having up to 1000 atoms (including hydrogens):

* Organics
* Compounds of the main group elements
* Organometallics
* Metal complexes

The CSD covers peptides of up to 24 residues; higher oligomers are covered by the Protein Data Bank.

The CSD covers mono-, di- and tri-nucleotides; higher oligomers are covered by the Nucleic Acids Database.

There is a small overlap between the CSD and the Inorganic Crystal Structure Database (ICSD) in the area of molecular inorganics. Information on other metal-containing structures can also be found in the Metals and Alloys Crystallographic Database (CRYSTMET).
eCrystals
eCrystals - Southampton is the archive for Crystal Structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service.
ChemSpider
An online resource for chemists to search, aggregate and data mine over 10 million publicly available chemical data, including the PubChem collection and data provided by a number of other collaborators.

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ChemSpider adds additional predicted property information generated as a result of their collaborations with property prediction software providers including Advanced Chemistry Development, ACD/Labs.
ChemSynthesis
ChemSynthesis is a freely accessible database of chemicals. This website contains substances with their synthesis references and physical properties such as melting point, boiling point and density. There are currently more than 40,000 compounds and more than 45,000 synthesis references in the database.
ChemXSeer
(US/Penn State) ChemXSeer is an integrated digital library and database allowing for intelligent search of documents in the chemistry domain and data obtained from chemical kinetics.
CrystalEye
(UK/Cambridge) The aim of the CrystalEye project is to aggregate crystallography from web resources, and to provide methods to easily browse, search, and to keep up to date with the latest published information.
Crystallography Open Database
Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
NMRShiftDB
Germany. nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.
Pubchem
PubChem is a component of NIH's Molecular Libraries Roadmap Initiative. It provides information on the biological activities of small molecules. 12 Videos on using PubChem
Reciprocal Net
The Reciprocal Net is a distributed database used by research crystallographers to store information about molecular structures; much of the data is available to the general public. The project is funded by the National Science Foundation (NSF) and part of the National Science Digital Library.
RRUFF Project
RRUFF Project website containing an integrated database of Raman spectra, X-ray diffraction and chemistry data for minerals.
WorldWideMolecularMatrix
(UK/Cambridge)
The WorldWideMolecularMatrix, an Open collection of information on small molecules
ZINC
(US/UC San Francisco) a free database of commercially-available compounds for virtual screening. ZINC contains over 21 million purchasable compounds in ready-to-dock, 3D formats. ZINC is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF).