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 interface to perfom fragment conformer sampling from provided 3D molecule structures.

The OEFragConfReader class defines the following public methods:

• Init

• Init

• ReadConformers

Constructors

OEFragConfReader()

Constructor.

Init

bool Init(OEChem::oemolistream &ifs)

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

NumMols

unsigned NumMols() const

Returns the numbers of molecules obtained during initialization.

ReadConformers

bool ReadConformers(OEChem::OEMCMolBase &mol) const

Reads fragment conformers from obtained molecule structures and generates fragment conformers.