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yigbt / deepFPlearn

Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
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Fixing package releases and names #28

Closed mai00fti closed 4 months ago

mai00fti commented 6 months ago

Using Chemprob 1.5.1

bernt-matthias commented 6 months ago

Problem seems to be:

dfpl: error: argument --extra_metrics: Value for variable "extra_metrics" must be one of ['auc', 'prc-auc', 'rmse', 'mae', 'mse', 'r2', 'accuracy', 'cross_entropy', 'binary_cross_entropy', 'sid', 'wasserstein', 'f1', 'mcc', 'bounded_rmse', 'bounded_mae', 'bounded_mse'].

Edit: maybe we got the wrong version of chemprop .. or the option is really wrong .. or it's an option implemented in kyriakos' fork/branch

bernt-matthias commented 4 months ago

To long without any objections. I'm going to merge this.