OEConfTestBase¶

class OEConfTestBase

OEConfTestBase is the abstract base class which defines the interface for classes used to determine whether consecutive molecules read from single-conformer file-formats are combined into multi-conformer molecules.

The following classes derive from this class:

CombineMols¶

bool CombineMols(OEMCMolBase &m1, OEMolBase &m2)=0

Adds m2 as a new conformer in the multi-conformer m1 molecule. Returns a boolean indicating whether this combination was successful. This method should only be called if a previous call to OEConfTestBase.CompareMols previously returned true.

CompareMols¶

bool CompareMols(OEMolBase &m1, OEMolBase &m2) const =0

This is the pure virtual function used to determine if two molecules are conformers of the same multi-conformer molecule. Users inheriting from this class must define this function. Note the molecule which is the second argument is not const. This allows the second molecule to be modified as may be necessary for it to be part of a multi-conformer molecule. It can be assumed that every molecule from an input stream will be used as argument ‘m2’ in this function call at least once.

CreateCopy¶

OEConfTestBase *CreateCopy() const =0

Return a pointer to a copy of the derived object. This must be implemented by all derived classes.

HasCompareMols¶

bool HasCompareMols() const

Return whether the OEConfTestBase.CompareMols method has a “real” implementation and does not always return false. This allows OEReadMolecule to significantly optimize the performance of reading single conformer file formats into OEMCMolBase objects by avoiding copy operations. By default, this base-class method always returns true to be backwards compatible with sub-classes already written before this method was added. OEDefaultConfTest.HasCompareMols is the only OEChem TK implementation of this method that returns false, allowing significant performance optimization for the reading into OEMol by default.