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CSB 1.2.0
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@ivan-kalev ivan-kalev released this 04 Jul 21:26
· 58 commits to master since this release
R-1.2.0
b5123f4

New features and API changes

csb.bio.io.wwpdb:

  • 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.

csb.bio.structure:

  • New property: Residue.is_modified - to distinguish between canonical and modified residues.
  • New property: Residue.label - stores the original PDB label of modified residues.

csb.bio.sequence.alignment:

  • Added an extensible sequence alignment object model.
  • Implemented local and global alignment.

csb.bio.nmr:

  • 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.

Apps

  • 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.
Assets 3
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