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Added a module for H-bond calculations
The module is a flexible reimplementation of the HBPlus software. It allows to work on structures and on trajectories.
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- modules/mol/alg/pymod/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/pymod/CMakeLists.txt
- modules/mol/alg/pymod/__init__.py 1 addition, 0 deletionsmodules/mol/alg/pymod/__init__.py
- modules/mol/alg/pymod/hbond.py 443 additions, 0 deletionsmodules/mol/alg/pymod/hbond.py
- modules/mol/alg/tests/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/tests/CMakeLists.txt
- modules/mol/alg/tests/test_hbond.py 25 additions, 0 deletionsmodules/mol/alg/tests/test_hbond.py
- modules/mol/alg/tests/testfiles/hbond1.pdb 153 additions, 0 deletionsmodules/mol/alg/tests/testfiles/hbond1.pdb
- modules/mol/alg/tests/testfiles/hbond2.pdb 153 additions, 0 deletionsmodules/mol/alg/tests/testfiles/hbond2.pdb
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