isicle

isicle.load(path, **kwargs)

Reads in molecule information of the following supported file types: .smi, .inchi, .xyz, .mol, .mol2, .pkl, .pdb. Direct loaders can also be used, see load_* functions for more information.

Parameters:

• path (str) – Path to file with molecule information.

• kwargs – Keyword arguments passed to format-specific loaders.

Returns:

Molecule representation.

Return type:

Geometry or XYZGeometry

isicle.save(path, data)

Save molecule, format detected by path extension.

Parameters:

• path (str) – Path to save file. Supported extensions include .pkl, .mfj, .xyz, .mol, .pdb, .inchi, .smi.

• data (obj) – Object instance. Must be Geometry for .xyz and .mfj.