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:

• Init

• NumMols

• ReadConformers

Constructors

OEFragConfReader() -> OEFragConfReader

Default constructor.

Init

Init(ifs: oemolistream) -> bool

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

NumMols

NumMols() -> int

Returns the number of molecules obtained during initialization.

ReadConformers

ReadConformers(mol: OEMol) -> bool

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