Changes in Release 1.5 -------------------------------------------------------------------------------- * The compoundslib now features InChI and InChIKeys (machine readable InChI hash) Changes in Release 1.4 -------------------------------------------------------------------------------- * 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 The builder classes have been replaced by processors (HeuristicProcessor, RuleBasedProcessor) Changes In Release 1.3.3 -------------------------------------------------------------------------------- * 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 -------------------------------------------------------------------------------- * 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 -------------------------------------------------------------------------------- * 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 -------------------------------------------------------------------------------- * 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 -------------------------------------------------------------------------------- * PDBWriter: Prevent writing of out-of-bounds atom coordinates. Changes in Release 1.2.2 -------------------------------------------------------------------------------- * 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 -------------------------------------------------------------------------------- * 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 (since 1.1) -------------------------------------------------------------------------------- * 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