Fix `PanicException` for single residues in `connect_inter_residue()`
#882Comparing
padix-key:rust-connect-fix
(cfcdd50
) withrust
(00d5b98
)-54%
- Improvement
- 21
- Regression
- 3
- Untouched
- 63
- New
- 3
- Skipped
- 11
No successful run was found on rust ( bd495d4) during the generation of this report, so main ( 00d5b98) was used instead as the comparison base. There might be some changes unrelated to this pull request in this report.
Different runtime environments detected
Some benchmarks with significant performance changes were compared across different runtime environments, which may affect the accuracy of the results. Learn more about regression causes.Benchmarks
101 total
benchmark_find_rotatable_bonds
benchmarks/structure/benchmark_bonds.py-54%
43.9 ms96.2 ms
benchmark_find_connected
benchmarks/structure/benchmark_bonds.py-35%
304.4 µs465.9 µs
benchmark_conversion[as_graph]
benchmarks/structure/benchmark_bonds.py-27%
8.7 ms11.9 ms
benchmark_connect[connect_via_residue_names]
benchmarks/structure/benchmark_bonds.py×12
50.9 ms4.4 ms
benchmark_connect[connect_via_distances]
benchmarks/structure/benchmark_bonds.py×10
26.1 ms2.6 ms
benchmark_get_structure_with_bonds
benchmarks/structure/benchmark_pdb.py×8.4
77.6 ms9.2 ms
benchmark_get_coord
benchmarks/structure/benchmark_pdb.py×7.2
4,235.8 µs587.2 µs
benchmark_partial_charges
benchmarks/structure/benchmark_charges.py×5.1
729.7 µs142.7 µs
benchmark_get_structure
benchmarks/structure/benchmark_pdb.py×5
20.2 ms4 ms
benchmark_get_remark
benchmarks/structure/benchmark_pdb.py×4.4
758.2 µs172.4 µs
benchmark_bond_list_creation
benchmarks/structure/benchmark_bonds.py×3
813.9 µs269.2 µs
benchmark_set_structure
benchmarks/structure/benchmark_pdb.py×3
34.2 ms11.5 ms
benchmark_set_structure_with_bonds
benchmarks/structure/benchmark_pdb.py×2.9
34.2 ms11.7 ms
benchmark_cell_list_creation
benchmarks/structure/benchmark_celllist.py×2.8
942.1 µs337.3 µs
benchmark_get_structure[bcif-True]
benchmarks/structure/benchmark_pdbx.py×2.4
81.8 ms33.8 ms
benchmark_get_bonds
benchmarks/structure/benchmark_bonds.py×2.1
15.3 ms7.3 ms
benchmark_read
benchmarks/structure/benchmark_pdb.py+68%
3.5 ms2.1 ms
benchmark_get_structure[cif-True]
benchmarks/structure/benchmark_pdbx.py+60%
124.9 ms78 ms
benchmark_concatenate
benchmarks/structure/benchmark_bonds.py+53%
317.1 µs206.8 µs
benchmark_conversion[get_all_bonds]
benchmarks/structure/benchmark_bonds.py+20%
180.2 µs149.8 µs
benchmark_get_all_bonds
benchmarks/structure/benchmark_bonds.py+20%
181.9 µs151.3 µs
benchmark_sasa
benchmarks/structure/benchmark_sasa.py+12%
248.7 ms221.6 ms
benchmark_lddt[False-all]
benchmarks/structure/benchmark_compare.py+11%
227.4 ms204.8 ms
benchmark_conversion[bond_type_matrix]
benchmarks/structure/benchmark_bonds.py+10%
1.4 ms1.3 ms
benchmark_cell_list_compute_contacts[PAIRS]
benchmarks/structure/benchmark_celllist.pyN/A
N/A17.9 ms
Commits
Click on a commit to change the comparison rangeBase
main
00d5b98
-54.34%
Fix `PanicException` for single residues in `connect_inter_residue()`
cfcdd50
4 days ago
by padix-key