Molecule
From BioclipseWiki
| Name: | Molecule |
| Bioclipse version: | 2.0 |
| Repository: | Bioclipse.cheminformatics |
| Wiki page last updated: | 2010-2-11 |
| Tags: |
Basic domain object for a lot of the cheminformatics functionality. All managers who want to pass around chemical graphs, need to use this domain object.
Know Implementations
| Bioclipse version | Part of repository | |
|---|---|---|
| CDKMolecule | 2.0 | Bioclipse.cheminformatics |
| JmolMolecule | 2.4 | Bioclipse.cheminformatics |
| SMILESMolecule | 2.0 | Bioclipse.cheminformatics |
Serialization
An Molecule domain object can be expected to be serialized in at least one of SMILES and CML; the former for mostly the chemical graph. Serialization to CML is required if you want to keep 2D and/or 3D coordinates.
Facts about MoleculeRDF feed
| Bioclipse version | 2.0 + |
| Has name | Molecule + |
| Part of repository | Bioclipse.cheminformatics + |
