BioSimSpace.Convert.toRDKit¶

BioSimSpace.Convert.toRDKit(obj, property_map={})[source]¶

Convert an object to RDKit format.

Parameters:

obj – The input object to convert.
property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }

Returns:

The object in OpenMM format.

Return type:

converted_obj