OEFragConfReader

Attention

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

class OEFragConfReader

This class defines an interface to perform fragment conformer sampling from provided 3D molecular structures.

The OEFragConfReader class defines the following public methods:

Constructors

OEFragConfReader()

Default constructor.

bool Init(OEChem::oemolistream& ifs)

Initializes the reader with 3D molecules from which to sample fragment conformers.

unsigned NumMols() const

Returns the number of molecules obtained during initialization.

bool ReadConformers(OEChem::OEMCMolBase& mol) const

Reads fragment conformers from initialized molecule structures and outputs conformers into the provided molecule.