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Output compounds SDF files with experimental and computed affinities.

Open ijpulidos opened this issue 3 years ago • 1 comments

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 avatar Jan 19 '22 15:01 ijpulidos

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

ijpulidos avatar Apr 11 '22 20:04 ijpulidos