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Currently, the system_generation.get_omm_modeller requires a dictionary with the small molecule components. In order for this same function to be used for the protein mutation protocols (and other protocols), we probably want to make the small_mols argument an optional one.
Now, that would make all the component arguments to be Optional, which I think it's fine. That is, this function would allow users to generate an empty OpenMM modeller object if they don't pass any component as an argument.
A workaround this is using an empty dictionary for the small_mols argument.
The text was updated successfully, but these errors were encountered:
Currently, the
system_generation.get_omm_modeller
requires a dictionary with the small molecule components. In order for this same function to be used for the protein mutation protocols (and other protocols), we probably want to make thesmall_mols
argument an optional one.Now, that would make all the component arguments to be
Optional
, which I think it's fine. That is, this function would allow users to generate an empty OpenMM modeller object if they don't pass any component as an argument.A workaround this is using an empty dictionary for the
small_mols
argument.The text was updated successfully, but these errors were encountered: