Allow specification of mapping dictionary in the pipeline

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

181 stars 51 forks source link

Allow specification of mapping dictionary in the pipeline #1241

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year 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.