Zackary Falls

Replace Indication object

1

Create 2 indication dictionaries (id to compound list and name to id) to replace indication object

Add parameter to calculate additional metrics from the functions above as part of canbenchmark_new

Create functions to calculate common metrics based on outcomes of canbenchmark_new (particularly NDCG, recall, precision, AUROC if possible)

Update README.md with the option to download the anaconda env for CANDO (all packages installed) and a preconfigured CANDO env with all packages and the newest stable version of CANDO.

- Index out of bounds - variable n to topX for consistency - add -1 as default for output

Add "source" variable to CANDO compounds mapping

1

This will be an additional variable that will be present in the mapping file and will be processed on init. Each compound will have an associated source (public db, design...