-
- Downloads
refactor rigid scoring - introduce GDT implementation similar to LGA
The Scorer object provides two mappings. The default mapping which is QS-score based and the rigid_mapping which is RMSD based. The rigid_mapping is now the basis for global superposition based scores such as RMSD and GDT. And here's the thing, OpenStructure got a brand new GDT implementation! Scanning of best possible superpositions is a bit simpler than in LGA but the results are similar. Benchmarking against CASP15 TS models returns GDT_TS score where 99.2% are within 3 GDT points with the LGA results and the maximum observed difference is 7.39. There is a tendency for slightly lower scores in OpenStructure meaning LGA sometimes found better superpositions. BUT: Oligo/RNA support comes for free in the Scorer object!
Showing
- modules/mol/alg/doc/molalg.rst 58 additions, 0 deletionsmodules/mol/alg/doc/molalg.rst
- modules/mol/alg/pymod/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/pymod/CMakeLists.txt
- modules/mol/alg/pymod/export_gdt.cc 49 additions, 0 deletionsmodules/mol/alg/pymod/export_gdt.cc
- modules/mol/alg/pymod/scoring.py 224 additions, 27 deletionsmodules/mol/alg/pymod/scoring.py
- modules/mol/alg/pymod/wrap_mol_alg.cc 2 additions, 0 deletionsmodules/mol/alg/pymod/wrap_mol_alg.cc
- modules/mol/alg/src/CMakeLists.txt 2 additions, 0 deletionsmodules/mol/alg/src/CMakeLists.txt
- modules/mol/alg/src/gdt.cc 398 additions, 0 deletionsmodules/mol/alg/src/gdt.cc
- modules/mol/alg/src/gdt.hh 34 additions, 0 deletionsmodules/mol/alg/src/gdt.hh
Loading
Please register or sign in to comment