Allow specification of mapping dictionary in the pipeline

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Allow specification of mapping dictionary in the pipeline #1241

Open ijpulidos opened 11 months ago

ijpulidos commented 11 months ago

Instead of forcing the perses AtomMapper, we should allow users to specify mapping dictionaries that could be created with external tools in our pipelines.