OEGenerateConformers

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEGenerateConformers(OEChem::OEMCMolBase &mol()
bool OEGenerateConformers(OEChem::OEMCMolBase &mol, const bool rotorOffset)

Generates conformers for the specified fragment molecule. Method returns true if conformer generation was successful.

The overload with the rotorOffset enables rotor offset compression during conformer generation, as described in SetRotorOffset. For fragment conformer generation, this can only be turned on when generating conformers specifically for use with OEDBWriter. Due to subtleties with fragment conformer generation, rotor offset compression may otherwise lead to undesired behavior. rotorOffset is false by default.