Chemical file formats and line notations [electronic resource] / Achim Zielesny.
Material type:
FilmSeries: Henry Stewart talksBiomedical & life sciences collection. Introduction to Cheminformatics: Publisher: London : Henry Stewart Talks, 2011Description: 1 online resource (1 streaming video file (35 min.) : color, sound)Subject(s): Chemical structure | Cheminformatics | Chemistry | Computer Simulation | Informatics | Molecular StructureOnline resources: Click here to access online | Series Animated audio-visual presentation with synchronized narration.
Title from title frames.
Contents: Chemical structure representation -- Atom positions in space -- Redundant & Non-redundant connection tables -- Atom numbering -- MDL/Symyx molfile (.mol) -- Protein Data Bank (PDB) format -- Daylight SMILES -- Molecular tree and line notation -- Chemical structure elucidation -- 13C-NMR spectroscopy -- HOSE code -- Spectra prediction and spectra interpretation -- Overlaying substructures -- InChI -- MARKUSH structures -- Format conversion -- OO programming -- Unified Modelling Language (UML) -- Chemistry Development Kit (CDK).
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Mode of access: World Wide Web.