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