Changes in Release <RELEASE NUMBER>
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* Introduced recipes to generate Docker and Singularity images.
* Moved "nonstandard" functions from ost.conop to ost.mol.alg. Mapping
functions CopyResidue, CopyConserved and CopyNonConserved that were
previousely imported from ost.conop are now to be imported from ost.mol.alg.
* Removed habit of changing secondary structure of entities when loading
from mmCIF PDB files. Before, OST would turn secondary structure 'EEH'
into 'ECH' to make it look nicer in DNG. Now, 'EEH' stays 'EEH'.
* Added Molck API to the ost.mol.alg module.
* Extended lDDT API in ost.mol.alg module to reproduce functionality of lddt
binary and fixed issues in stereo chemistry checks there.
* Added `actions` interface including one action to compare structures.
* Updated HHblits binding (minor changes for optional arguments).
* Added functionality to find optimal membrane position of protein.
* Support for recent compilers which use C++-11 by default.
* Several minor bug fixes, improvements, and speed-ups.
Changes in Release 1.7.1
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* Fixed an issue that could cause the star format parser (mmCIF, chemical
components dictionary) to enter an infinite loop
* Chemical components dictionary was extended by new chemical classes
introduced by PDB
* Fixed unit tests
* Improved documentation
Changes in Release 1.7.0
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* Removed Qt dependency for non-GUI compilation and fixed issues with recent
gcc and boost versions
* Added Quaternary Structure (QS) scoring module
* Fixed mmCIF parser to work with mmCIF dictionary version 5 (now with useful
revision data) and add r_free, r_work and entity.id to MMCifInfo
* Added fast accessibility and secondary structure (mimicking naccess & dssp)
computation (Accessibility & AssignSecStruct in mol.alg)
* Changed behaviour of mol.alg.Superpose with match = 'local-aln' or
'global-aln' which used to fail for chains without peptide bonds (e.g.
CA-only)
* Large updates for documentation
* Several minor bug fixes, improvements, and speed-ups
Changes in Release 1.6.0
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* Added code to compare structures attached to a multiple seq. aln.
* Incorporated Antechamber based force-field parameter generation for mm mod.
Changes in Release 1.5.0
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* Added binding to 3DComb (structural alignment)
* Added functions to predict contacts from multiple sequence alignments
* Added some functions to analyze MD trajectories (pairwise distance matrices,
pairwise distance fluctuations, RMSD matrix etc.)
* Support of non-orthogonal unit cells for wrapping entities
* Flexible implementation of HBPlus
* Updated dependencies (Eigen2 to Eigen3, Boost 1.47 to 1.53)
* Wrapper for OpenMM. This allows for direct access to molecular mechanics
functionality from within OST.
* The compoundslib now features InChI and InChIKeys (machine readable InChI
hash)
* Names of compounds are also stored in the compoundslib now
* Added seq.ProfileHandle class and io.LoadSequenceProfile to work with
sequence profiles.
* Added a wrapper to HHblits.
* Removed levenberg_marquardt.h in img/alg
Changes in Release 1.4.0
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* Feasibility check set to off by default, atoms in compounds are now
connected by the Builder irrespective of the distance between them
* Speed improvement for bracketed within selections up to a factor of 20
* refactored and streamlined the conop interface. The builder classes
have been replaced by processors (HeuristicProcessor, RuleBasedProcessor)
Changes In Release 1.3.3
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* fix context menu/main menu for newer Qt versions
* CreateEntityFromView remembers chemical type (BZDNG-430)
* fix gfx.PrimList.SetLineWidth
* Fix remote=true for MMCIF loader (BZDNG-449)
* made CreateViewFromAtoms more flexible (BZDNG-408)
Changes In Release 1.3.2
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* Fixed atom ordering in the GetFrameFromEntity() function in the
structure_analysis.py module.
* Fix atom indices generated by CoordGroup::Filter()
* small tweaks to lDDT output
* small tweaks to molck
* Repaired bio unit parsing from mmCIF file/ PDBizing bio units, before
chains with different transformations were ignored
* use new remote loader written in Python to work around crash on Mountain
Lion
Changes In Release 1.3.1
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* Export missing default argument for AligmentHandle.ToString
* Automatically attach entity view in SequenceFromChain
* Export GetMatchingBackboneViews to Python
* Fix compilation with boost 1.33.1
* Allow renumbering of single chain
Changes In Release 1.3.0
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* Scene background can now be set to a gradient or an image
* Better Handling of HSV colors
* Table: direct access to columns tab['x'] is also available as tab.x
* Table: Export to ConTeXt and HTML tables
* Table: Barplot interface
* The BLAST binding supports newer versions of BLAST
* Bindings for CAD score
* Update directory layout of OST to be more conformant with the site-package
system of Python: Instead of storing the modules in lib{64}/ost/ost, they
are now in lib{64}/python{{VERSION}}/site-packages/ost
* Added molck, the molecular checker. A small command-line tool to clean PDB
files, e.g. remove atoms with zero occupancy, "virtual atoms", hydrogens
etc.
Changes In Release 1.2.3
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* PDBWriter: Prevent writing of out-of-bounds atom coordinates.
Changes in Release 1.2.2
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* Fixed loop indentation in the PDBize function for bio units, leading to
exponential running time/ memory consumption. This problem only affected a
fraction of PDB entries.
Changes in Release 1.2.1
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* Use RPATH for linux bundles. No longer requires LD_LIBRARY_PATH to be set
for chemdict_tool and lddt [BZDNG-385]
* "install command line tools" also symlinks lddt, and chemdict_tool
[BZDNG-386]
* Fixed broken the_hammer.py example [BZDNG-387]
* MacOS X: Make sure to use python2.6, not python as pyexec [BZDNG-388]
* Fix example directory path for MacOS X bundle [BZDNG-389]
* PDBWriter: Insert newline after END [BZDNG-391]
* Added missing documentation for a few AlignmentHandle methods
* Workaround for naccess which was failing when directory contains dots.
* Fixed superposition dialog for unnamed chains
* Fixed byte-swapping issue for DCD trajectories
* Fixed FFT panel update after switching data in main viewer
* Added missing pdbx_struct_assembly.id export
* lDDT: Updated default angle and bond tolerance parameters from 8 stddev to 12
stddev.
Changes in Release 1.2.0 (since 1.1.0)
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* added mmCIF parser to enable loading of mmCIF files. The following categories
are currently understood:
atom_site, entity, entity_poly, citation, citation_author, exptl, refine,
pdbx_struct_assembly, pdbx_struct_assembly_gen, pdbx_struct_oper_list,
struct, struct_conf, struct_sheet_range, pdbx_database_PDB_obs_spr,
struct_ref, struct_ref_seq, struct_ref_seq_dif
* trajectory analysis support
* better intergration with numpy
* added Smith-Waterman local align and Needleman-Wunsch global align algorithms
* static linking of C++ executables
* support for building OST library with no gfx, gui, info libraries. This leads
to a compact application bundle that can easily be deployed
* work around compiler bugs in gcc-4.1 enabling compilation with CentOS 5.5's
default compiler and libraries
* introducing the new table class, supporting all kinds of analyses on tabular
data, including plotting and statistical analyses.
* added stereochemical plausibility checks and support for multiple references
to lDDT
* new superposition dialog in DNG