Biomolecule Toolkit Biomolecule Toolkit project is an Open Source library for the structural modeling of biological macromolecules.
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Toolkit Structural structural modeling biological macromolecules biological library Biomolecule

Biomolecule Toolkit Description

Biomolecule Toolkit project is an Open Source library for the structural modeling of biological macromolecules. Biomolecule Toolkit project is an Open Source library for the structural modeling of biological macromolecules. The toolkit provides a C++ interface for common tasks in computational structural biology, to facilitate the development of molecular modeling, design, and analysis tools.What's New in This Release:Documentation updates · Addition of an extensive discussion of the leastsquares_superposition and RMSD-calculation methods, including a description of the mathematical theory behind their operation.· Fully documented the rotation/translation methods· Addition of a documented example program ("gyration_radius.cpp")Bug fixes · Fixed copy construction bug in PDBAtomDecorator that caused compilation errors in rare situations.· Fixed a bug in PDBFileParser that caused a compilation error in the PDBSystem copy constructor. · Fixed a const-conversion bug in GroupedElementIterator which prevented proper interoperation of const and non-const iterator types.· Fixed a crash-producing bug in stream output for the TypeID class.· Fixed a math error in RMSD and superposition methods that would corrupt molecule coordinates.· Fixed a bug that caused all default-constructed PDBAtom objects to be treated as HETATMs.Feature additions· Added operator[] to AtomicStructure and PolymerStructure-derived classes.· Added protected increment() and decrement() operators to TypeID class.· PDBFileParser can now handle PDB files with ill-formed residue numbering (i.e. Files where residue numbers are repeated in successive chains).

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