Package
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Description
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ChemComp
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Reference description of residues, molecules and molecule fragments, mainly topology and naming.
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ChemCompCharge
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DRAFT - backward compatibility of future versions not guaranteed.
Package for ChemComp partial charges, for different force fields.
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ChemCompCoord
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Default or reference coordinates for ChemComps.
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ChemCompLabel
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Package for standard substitution patterns under standard labeling schemes, e.g. for bacteria fed on 2-13C glycerol.
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ChemElement
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Chemical elements and isotopes.
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LabeledMolecule
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Package for describing isotope labeling of molecules
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MolStructure
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Three-dimensional structures and their atomic coordinates, corresponding to the ATOM and HETATM records in a PDB file.
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MolSystem
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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.
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Molecule
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Covalent structure of molecules; sequence of linear poymers (DNA. RNA, and proteins).
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Stereochemistry
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Reference description for types of stereochemistry.
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Validation
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Validation program output. Could be validation of structures, NMR data, ...
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