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Implement `BondList` and connection functionalities in Rust

#871Merged
Comparing
padix-key:rust-bondlist
(
15cec43
) with
rust
(
8f348b6
)
CodSpeed Performance Gauge
×2.4
Improvement
2
Untouched
61
New
27

Benchmarks

90 total
benchmark_get_structure[bcif-True]
benchmarks/structure/benchmark_pdbx.py
CodSpeed Performance Gauge
×2.4
81.5 ms34.6 ms
benchmark_get_structure[cif-True]
benchmarks/structure/benchmark_pdbx.py
CodSpeed Performance Gauge
+60%
124.5 ms77.8 ms
benchmark_conversion[get_all_bonds]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A149.4 µs
benchmark_find_connected
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A466.8 µs
benchmark_find_rotatable_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A96.4 ms
benchmark_set_structure
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A11.5 ms
benchmark_get_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A7.3 ms
benchmark_get_all_bonds
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A150.5 µs
benchmark_cell_list_compute_contacts[MAPPING]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A16.5 ms
benchmark_cell_list_compute_contacts[MASK]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A19.2 ms
benchmark_cell_list_compute_contacts[PAIRS]
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A16.4 ms
benchmark_partial_charges
benchmarks/structure/benchmark_charges.py
CodSpeed Performance Gauge
N/A
N/A709.8 µs
benchmark_sasa
benchmarks/structure/benchmark_sasa.py
CodSpeed Performance Gauge
N/A
N/A233.5 ms
benchmark_set_structure_with_bonds
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A11.8 ms
benchmark_get_structure_with_bonds
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A9.2 ms
benchmark_get_remark
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A171.4 µs
benchmark_get_structure
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A4 ms
benchmark_cell_list_creation
benchmarks/structure/benchmark_celllist.py
CodSpeed Performance Gauge
N/A
N/A337 µs
benchmark_read
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A2.1 ms
benchmark_get_coord
benchmarks/structure/benchmark_pdb.py
CodSpeed Performance Gauge
N/A
N/A585 µs
benchmark_concatenate
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A206.1 µs
benchmark_connect[connect_via_residue_names]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A4.3 ms
benchmark_connect[connect_via_distances]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A2.6 ms
benchmark_bond_list_creation
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A269.4 µs
benchmark_conversion[adjacency_matrix]
benchmarks/structure/benchmark_bonds.py
CodSpeed Performance Gauge
N/A
N/A1.3 ms

Commits

Click on a commit to change the comparison range
Base
main
8f348b6
×2.4
Fix source code links for Rust code
15cec43
19 hours ago
by padix-key
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