standards > model/format > DOI:10.25504/FAIRsharing.hxvt6c


ready MDL molfile Format


General Information
An MDL Molfile is a file format for holding information about the atoms, bonds, connectivity and coordinates of a molecule. Each molfile describes a single molecular structure which can contain disjoint fragments. The V3000 molfile and V3000 rxnfile formats support the latest features of BIOVIA chemical representation. V3000 is a superset of V2000 in a different format. A connection table (Ctab) contains information describing the structural relationships and properties of a collection of atoms. The atoms can be wholly or partially connected by bonds. (An atom can also be an unconnected fragment.) Such collections might, for example, describe molecules, molecular fragments, substructures, substituent groups, polymers, alloys, formulations, mixtures, and unconnected atoms.

Homepage http://accelrys.com/products/collaborative-science/biovia-draw/ctfile-no-fee.html

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How to cite this record FAIRsharing.org: MDL molfile Format; MDL molfile Format; DOI: https://doi.org/10.25504/FAIRsharing.hxvt6c; Last edited: Jan. 8, 2019, 1:33 p.m.; Last accessed: Jan 20 2019 2:19 a.m.


Record updated: July 11, 2017, 2:57 p.m. by The FAIRsharing Team.

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Implementing Databases (7)
Rhea
Rhea is a comprehensive and non-redundant resource of expert-curated biochemical reactions designed for the functional annotation of enzymes and the description of metabolic networks. Rhea describes enzyme-catalyzed reactions covering the IUBMB Enzyme Nomenclature list as well as additional reactions, including spontaneously occurring reactions, using entities from the ChEBI (Chemical Entities of Biological Interest) ontology of small molecules.
SCRIPDB: A Portal for Easy Access to Syntheses, Chemicals, and Reactions In Patents
SCRIPDB is a chemical structure database designed to make patent metadata accessible. We index public-domain chemical information contained in U.S. patents, and provide the full patent text, reactions, and relationships described within any individual patent, as well as the original CDX, MOL, and TIFF files.
TTD, Therapeutic Target Database
The Therapeutic Target Database provides information about therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these targets. Also included in this database are links to relevant databases containing information about target function, sequence, 3D structure, ligand binding properties, enzyme nomenclature and drug structure, therapeutic class, clinical development status. All information is fully referenced.
Drug Adverse Reaction Target
A database for facilitating the search for drug adverse reaction target. DART contains information about known drug adverse reaction targets, functions and properties.
ChemSpider
ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These entries are supplemented with additional properties, related information and links back to original data sources.
SwissLipids
SwissLipids is an expert-curated resource that provides a framework for the integration of lipid and lipidomic data with biological knowledge and models. SwissLipids is updated daily.
MetaNetX
MetaNetX/MNXref is a database for reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks. The tools developed at MetaNetX are useful for accessing, analysing and manipulating metabolic networks. MetaNetX goal is to automate model construction and genome annotation for large-scale metabolic networks.

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