#include <openbabel/conformersearch.h>
Inheritance diagram for OBConformerFilter:
Public Member Functions | |
| virtual bool | IsGood (const OBMol &mol, const RotorKey &key, double *coords)=0 |
| virtual | ~OBConformerFilter ()=0 |
Detailed Description
Interface used by OBConformerSearch for filtering conformers.
The OBConformerFilter class defines an interface used by the OBConformerSearch class. A conformer filter is used as a first selection method when generating conformers. A typical example is a steric filter to ensure atoms are never closer than some specified distance.
- See also
- OBConformerSearch OBConformerFilters
- Since
- 2.3
Constructor & Destructor Documentation
◆ ~OBConformerFilter()
|
pure virtual |
Member Function Documentation
◆ IsGood()
Check if a conformer is good (i.e. passes the filter). The molecule, rotor key and coords are passed as parameters to this function and can be used for checking the confoormer.
- Returns
- True if the conformer passes the filter.
Implemented in OBStericConformerFilter, and OBConformerFilters.
The documentation for this class was generated from the following files:
