A thin wrapper around coordgen.
This exposes a pair of functions that interface with libcoordgen to generate 2D coordinates
for a molecule given its connectivity. The purpose of this crate is to simply generate the
coordinates, it does not perform any drawing functionality on its own.
This crate is not endorsed or supported by the original authors of coordgen.
Molecular graphs can be represented a few different ways. This crate adopts an opinionated definition where molecular graphs are undirected simple graphs with atomic numbers as node labels and bond multiplicities as edge labels.
This implementation defines a simple wrapper function with a C-like interface that is
essentially a modified version of the example in the coordgen repository. This wrapper does
not allow for any configuration.
| crate version | coordgen version |
| --- | --- |
| 0.1.0 | 2.0.3 |
```rust // this corresponds to an equivalent to the example in // https://github.com/schrodinger/coordgenlibs/blob/master/example_dir/example.cpp
// the molecule has a carbon (idx 0) and a nitrogen (idx 1) let atoms = vec![6u8, 7]; // it has one single bond connecting the two atoms with let bonds = vec![[0u16, 1, 1]];
let coords = coordgen::gencoords(&atoms, &bonds).unwrap(); asserteq!(coords, vec![(-50.0, 0.0), (0.0, 0.0)]) ```