Implement `BondList` and connection functionalities in Rust
#871Comparing
padix-key:rust-bondlist
(f26d0b5
) withrust
(8f348b6
)×2.3
- Improvement
- 3
- Untouched
- 60
- New
- 27
No successful run was found on rust ( 1845904) during the generation of this report, so main ( 8f348b6) was used instead as the comparison base. There might be some changes unrelated to this pull request in this report.
Benchmarks
90 total
benchmark_get_structure[bcif-True]
benchmarks/structure/benchmark_pdbx.py×2.3
81.5 ms34.7 ms
benchmark_get_structure[cif-True]
benchmarks/structure/benchmark_pdbx.py+60%
124.5 ms77.8 ms
benchmark_lddt[False-all]
benchmarks/structure/benchmark_compare.py+11%
227.1 ms205.1 ms
benchmark_set_structure_with_bonds
benchmarks/structure/benchmark_pdb.pyN/A
N/A11.7 ms
benchmark_set_structure
benchmarks/structure/benchmark_pdb.pyN/A
N/A11.6 ms
benchmark_find_connected
benchmarks/structure/benchmark_bonds.pyN/A
N/A467.5 µs
benchmark_find_rotatable_bonds
benchmarks/structure/benchmark_bonds.pyN/A
N/A96.3 ms
benchmark_conversion[get_all_bonds]
benchmarks/structure/benchmark_bonds.pyN/A
N/A149.7 µs
benchmark_get_bonds
benchmarks/structure/benchmark_bonds.pyN/A
N/A7.4 ms
benchmark_get_all_bonds
benchmarks/structure/benchmark_bonds.pyN/A
N/A151.4 µs
benchmark_cell_list_compute_contacts[MAPPING]
benchmarks/structure/benchmark_celllist.pyN/A
N/A16.7 ms
benchmark_cell_list_compute_contacts[MASK]
benchmarks/structure/benchmark_celllist.pyN/A
N/A19.5 ms
benchmark_cell_list_creation
benchmarks/structure/benchmark_celllist.pyN/A
N/A339.3 µs
benchmark_cell_list_compute_contacts[PAIRS]
benchmarks/structure/benchmark_celllist.pyN/A
N/A16.6 ms
benchmark_partial_charges
benchmarks/structure/benchmark_charges.pyN/A
N/A708.9 µs
benchmark_sasa
benchmarks/structure/benchmark_sasa.pyN/A
N/A233.4 ms
benchmark_get_remark
benchmarks/structure/benchmark_pdb.pyN/A
N/A171.5 µs
benchmark_get_structure
benchmarks/structure/benchmark_pdb.pyN/A
N/A4 ms
benchmark_get_coord
benchmarks/structure/benchmark_pdb.pyN/A
N/A585.5 µs
benchmark_read
benchmarks/structure/benchmark_pdb.pyN/A
N/A2.1 ms
benchmark_get_structure_with_bonds
benchmarks/structure/benchmark_pdb.pyN/A
N/A9.2 ms
benchmark_connect[connect_via_residue_names]
benchmarks/structure/benchmark_bonds.pyN/A
N/A4.3 ms
benchmark_concatenate
benchmarks/structure/benchmark_bonds.pyN/A
N/A206.4 µs
benchmark_connect[connect_via_distances]
benchmarks/structure/benchmark_bonds.pyN/A
N/A2.6 ms
benchmark_bond_list_creation
benchmarks/structure/benchmark_bonds.pyN/A
N/A269.3 µs
Commits
Click on a commit to change the comparison rangeBase
main
8f348b6
×2.3
Prevent self-bonds
f26d0b5
1 day ago
by padix-key