OBStericConformerFilter Class Reference
A steric conformer filter class. More...
Inheritance diagram for OBStericConformerFilter:
Public Member Functions
|OBStericConformerFilter (double cutoff)|
|bool||IsGood (const OBMol &mol, const RotorKey &key, double *coords)|
A steric conformer filter class.
The OBStericConformerFilter class is the default filter used by OBConformerSearch. The filter removes all molecules which have at least 2 atoms closer together than the specified distance.
Constructor & Destructor Documentation
Member Function Documentation
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.
- True if the conformer passes the filter.
The documentation for this class was generated from the following files: