Data Model version 2.0.5
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Package: molecule


    Package for molecule description, reference data, coordinates, etc.
Package Description
ChemComp Reference description of residues, molecules and molecule fragments, mainly topology and naming.
ChemCompCharge DRAFT - backward compatibility of future versions not guaranteed.
Package for ChemComp partial charges, for different force fields.
ChemCompCoord Default or reference coordinates for ChemComps.
ChemCompLabel Package for standard substitution patterns under standard labeling schemes, e.g. for bacteria fed on 2-13C glycerol.
ChemElement Chemical elements and isotopes.
LabeledMolecule Package for describing isotope labeling of molecules
MolStructure Three-dimensional structures and their atomic coordinates, corresponding to the ATOM and HETATM records in a PDB file.
MolSystem Molecular system with various chains, their residues, atoms, interactions etc., independent of any coordinate set. Describes not the covalent structure of the molecule  as such (given in the Molecule package),  but the individual molecules and atoms and their role in context of the larger system. Attributes specific to X-ray, NMR or other techniques are given in other packages.
Molecule Covalent structure of molecules; sequence of linear poymers (DNA. RNA, and proteins).
Stereochemistry Reference description for types of stereochemistry.
Validation Validation program output. Could be validation of structures, NMR data, ...

Package guid:

www.ccpn.ac.uk_Fogh_2006-08-17-12:58:02_00001
  Data Model Version 2.0.5
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