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Merge branch 'QS-Scores' into develop
* Added actions interface including one action to compare structures (meant to replace use of molck/lddt-binaries and make QS-scoring accessible) * Added single chain lDDT scores using QS chain mapping and weighted average * Added penalties for extra chains (ref and mdl) for oligo lDDT scores
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- .gitignore 1 addition, 0 deletions.gitignore
- CHANGELOG.txt 1 addition, 1 deletionCHANGELOG.txt
- CMakeLists.txt 1 addition, 0 deletionsCMakeLists.txt
- actions/CMakeLists.txt 4 additions, 0 deletionsactions/CMakeLists.txt
- actions/ost-compare-structures 916 additions, 0 deletionsactions/ost-compare-structures
- cmake_support/OST.cmake 46 additions, 0 deletionscmake_support/OST.cmake
- modules/bindings/pymod/clustalw.py 15 additions, 6 deletionsmodules/bindings/pymod/clustalw.py
- modules/bindings/tests/test_clustalw.py 7 additions, 5 deletionsmodules/bindings/tests/test_clustalw.py
- modules/doc/actions.rst 376 additions, 0 deletionsmodules/doc/actions.rst
- modules/doc/contributing.rst 71 additions, 0 deletionsmodules/doc/contributing.rst
- modules/gfx/src/vertex_array.cc 1 addition, 1 deletionmodules/gfx/src/vertex_array.cc
- modules/index.rst 3 additions, 0 deletionsmodules/index.rst
- modules/io/doc/io.rst 13 additions, 27 deletionsmodules/io/doc/io.rst
- modules/io/pymod/wrap_io.cc 8 additions, 8 deletionsmodules/io/pymod/wrap_io.cc
- modules/io/src/mol/stereochemical_params_reader.cc 32 additions, 29 deletionsmodules/io/src/mol/stereochemical_params_reader.cc
- modules/io/src/mol/stereochemical_params_reader.hh 4 additions, 11 deletionsmodules/io/src/mol/stereochemical_params_reader.hh
- modules/mol/alg/doc/lddt.rst 36 additions, 18 deletionsmodules/mol/alg/doc/lddt.rst
- modules/mol/alg/doc/molalg.rst 155 additions, 75 deletionsmodules/mol/alg/doc/molalg.rst
- modules/mol/alg/doc/molck.rst 1 addition, 1 deletionmodules/mol/alg/doc/molck.rst
- modules/mol/alg/pymod/qsscoring.py 674 additions, 154 deletionsmodules/mol/alg/pymod/qsscoring.py
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