Révision 92924d24
| ID | 92924d2415d951b2b4ccd04a091b59bf21e0aa5c |
| Parent | 9e83b5a1 |
| Enfant | 6609af5a |
Split the generation of conformers and computation of their rmsd in two different functions. Added new functions to obtain the conformers moment of inertia and to optimize them using MMFF force field.
Fichiers
- ajouté
- modifié
- copié
- renommé
- supprimé