Output compounds SDF files with experimental and computed affinities.

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Output compounds SDF files with experimental and computed affinities. #914

Open ijpulidos opened 2 years ago

ijpulidos commented 2 years ago

Support specifying experimental absolute free energy values in specific SDF tags for the compounds. We will need to standardize the tags and the units.

ijpulidos commented 2 years ago

Propagate input sdtags and output lambda=1 compounds SDF files with experimental and computed affinities.