 |
 |
 | Babel
molecular structure file conversion | ||||
 |
 |
 |
 |
||||
|
|
| Babel
molecular structure file conversion | ||||
|
|
|
|
||||
OEChem and Babel are designed to handle multiconformer files in a consistent way across formats. OEBinary is an explicitly multiconformer format. Others are not, so consistent rules must exist to determine whether subsequent molecules are in fact conformers of the same molecule. Controls exist to specify whether stereoisomers are considered the same or different molecules, and whether titles should distinguish molecules. Within one multiconformer molecule, OEChem requires that atoms and bonds must be identically ordered.
|
|
| Babel
molecular structure file conversion | ||||
|
|
|
|
||||