Chemical file formats and line notations
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| Other Authors: | |
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| Format: | Electronic Video |
| Language: | English |
| Published: |
London :
Henry Stewart Talks,
2011.
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| Series: | Henry Stewart talks. Biomedical & life sciences collection. Introduction to Cheminformatics.
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| Subjects: | |
| Online Access: | https://hstalks.com/bs/2107/ Series |
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Table of Contents:
- 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).
Representation of chemical structures