Chemical Information Sources/SIRCh/Cheminformatics/Data Standards and Standards Groups

SIRCh: Selected Internet Resources for Chemistry

Molecular Data Standards

 * InChI the IUPAC International Chemical Identifier
 * inchi.info
 * SMILES
 * Structure Data Format (SDF) Files
 * CT File (MDL)
 * CML (Chemical Markup Language) at SourceForge
 * Chemical Markup Language (CML) (original site)
 * Chemical Markup Language (CML) (original poster)
 * The Chemical MIME Home Page
 * CambridgeSoft CDX for ChemDraw [See the Software Developer's Kit]
 * CXF : chemical eXchange format, version 1.0 / (Chemical Abstracts Service book available from the Indiana University Chemistry Library: QD8.3 .C97 1994)
 * Crystallographic Information File Format (CIF)
 * macromolecular Crystallographic Information File (mmCIF)
 * Encoded Archival Description (EAD)
 * EPrints
 * Glossolalia: a common language for MS data (mzXML: Institute for Systems Biology)


 * MDL's CTfile Formats (See "Download Products")
 * Minimum information about a microarry experiment (MIAME) (MGED Society)
 * MIRIAM - a standard for computational models in biology (Biomodels.net)
 * The NCBI C++ Toolkit
 * netCDF (network Common Data Form)


 * The Open Archives Initiative Protocol for Metadata Harvesting
 * PDB - Protein Data Bank
 * PDB Dictionary Resources
 * PDB File Format
 * SBML - Systems Biology Markup Language
 * SMRS: The Standard Metabolic Reporting Structure
 * Tripos Mol2 file format
 * UniProtKB/Swiss-Prot Documentation
 * VOTable Format Definition

Molecular Standards Groups

 * The Blue Obelisk
 * caBIG Compatibility and Certification


 * CiDX: Chemical Industry Data Exchange
 * ERCC - External RNA Control Consortium (National Institute of Standards and Technology)
 * Guidance Documents for NARSTO and U.S. EPA Supersites Program
 * HUPO Proteomics Standard Initiative (Human Proteome Organisation)
 * PSI-MS: Mass Spectromety Standards Working Group (The mzData Standard)
 * IUPAC CPEP Subcommittee on Electronic Data Standards (Successor to JCAMP-DX)
 * littleb.org
 * LSIT Global Institute
 * MicroArray and Gene Expression (MAGE)(MGED Society)
 * MAQC - MicroArray Quality Control Project (US Food and Drug Administration)


 * NISO (National Information Standards Organization)
 * OAIster
 * OMG Life Sciences Research Group
 * Open Archives Initiative

Converters of Chemical Structure Formats

 * Open Babel
 * Mol2Mol
 * CLiDE (chemical literature data extraction tool from SimBioSys)
 * ACD/ChemSketch
 * Corina (Molecular Networks)