-
- Downloads
chain mapping: modest refactor
Introduce GetRMSDMapping function which replaces GetRigidMapping This is consistent with the other mapping functions that explicitely contain score name in the function name: GetQSScoreMapping/GetlDDTMapping Any GDT functionality has been dropped in the process. It never took off and scoring is problematic anyways. Let's assume there is a huge complex and you already mapped most of it. Now there is this chain which upon superposition is 10A away and this other chain that is 1000A away. GDT does not resolve this. They're both 0.0.
Showing
- modules/mol/alg/pymod/chain_mapping.py 38 additions, 263 deletionsmodules/mol/alg/pymod/chain_mapping.py
- modules/mol/alg/tests/test_chain_mapping.py 3 additions, 6 deletionsmodules/mol/alg/tests/test_chain_mapping.py
- modules/mol/alg/tests/test_contact_score.py 1 addition, 1 deletionmodules/mol/alg/tests/test_contact_score.py
- modules/mol/alg/tests/test_qsscore.py 16 additions, 16 deletionsmodules/mol/alg/tests/test_qsscore.py
Loading
Please register or sign in to comment