Crate graph_symmetry

Symmetry perception algorithm for graphs and its applications on canonicalization implemented in Rust

Examples

SMILES canonicalization

```rust use graph_symmetry;

asserteq!(graphsymmetry::ext::molecule::getcanonsmiles(&String::from("c1ccccc1CN")), "NCc1ccccc1".to_string()); ```

Symmetry perception

```rust use graph_symmetry;

let atomvec = graphsymmetry::ext::molecule::smilestoatomvec("C(C)(C)CCN"); let (orbitsgivp, numbering) = graphsymmetry::ext::molecule::symmetryperceptiongivp(&atomvec); asserteq!(orbitsgivp, vec![vec![1, 2]]); asserteq!(numbering, vec![6, 2, 2, 5, 4, 3]); let (orbitscnap) = graphsymmetry::ext::molecule::symmetryperceptioncnap(&atomvec, &orbitsgivp, &numbering); asserteq!(orbits_cnap, vec![vec![1, 2]]); ```

Tests

Unit tests

sh cargo test --lib

Integration tests

sh cargo test --test chembl_test cargo test --test krotko_test