Jun 20, 2013
New features and API changes
- New, highly granular AbstractStructureParser model. It is now possible to create customized PDB parsers with minimal effort, maximazing code reuse.
- Robust mapping of PDB ATOM records. PDB parsers can now switch to a failsafe sequence alignment-based strategy when needed. All PDB structures are therefore parsable in this release.
- New property: Residue.is_modified --- to distinguish between canonical and modified residues.
- New property: Residue.label --- stores the original PDB label of modified residues.
- Added an extensible sequence alignment object model.
- Implemented local and global alignment.
- Added support for chemical shifts, NOE spectra and contact maps.
- csb.bio.io.cs, csb.bio.io.noe
- Implemented basic chemical shift and NOE parsers.
- csfrag: compile libraries of analogous fragments using chemical shifts (new app).
- hhfrag: use CSfrag libraries for gap filling.
- hhfrag: perform prediction of torsion angles from fragment centroids.
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