molecules
| Crates.io | molecules |
| lib.rs | molecules |
| version | 0.1.7 |
| created_at | 2024-03-07 09:22:25.856124+00 |
| updated_at | 2024-04-14 19:12:49.818702+00 |
| description | A library for working with molecules and molecular dynamics simulations |
| homepage | |
| repository | https://github.com/um-univie/molecules |
| max_upload_size | |
| id | 1165767 |
| size | 150,965 |
Uhlir Manuel (um-univie)
documentation
https://docs.rs/molecules
README
Molecule
A library to work with molecules.
Features:
Efficient implementation of subgraph matching to find a mapping from Molecule A into Molecule B using the VF2 algorithm. Can parse xyz and smiles into the internal molecular graph representation. Determines connectivity automatically based on the molecular coordinates when parsing an xyz file.
To-Do: Implement parsing of planned additional formats: InChi mol sdf pdb Remove Openbabel in favor of a pure Rust canonicalisation algorithm.