From 710c695c83b7623885b861cc4fc55b4d8807195a Mon Sep 17 00:00:00 2001 From: Evelien Maaskant Date: Thu, 1 Aug 2024 19:11:29 +0200 Subject: [PATCH 1/3] Fixed issue #7 --- polyid/polyid.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/polyid/polyid.py b/polyid/polyid.py index 097c3ec..b7ca85d 100644 --- a/polyid/polyid.py +++ b/polyid/polyid.py @@ -535,8 +535,9 @@ def load_models( if nmodels == None: for model_folder in model_folders: - model_path = Path(model_folder) / (model_folder.rsplit("/")[-1] + ".h5") - data_path = Path(model_folder) / (model_folder.rsplit("/")[-1] + "_data.pk") + model_folder_path = Path(model_folder) + model_path = model_folder_path / (model_folder_path.stem + ".h5") + data_path = model_folder_path / (model_folder_path.stem + "_data.pk") mm.models.append( SingleModel.load_model( model_path, data_path, custom_objects=custom_objects_dict From ecb51a167ef7555618decf0652b15b527ef5b3f3 Mon Sep 17 00:00:00 2001 From: Evelien Maaskant Date: Wed, 11 Sep 2024 15:25:32 +0200 Subject: [PATCH 2/3] Add the column polymer to the output df (evaluate error) --- polyid/polyid.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/polyid/polyid.py b/polyid/polyid.py index b7ca85d..388f49e 100644 --- a/polyid/polyid.py +++ b/polyid/polyid.py @@ -691,7 +691,8 @@ def make_aggregate_predictions( df_prediction = self.make_predictions(df_prediction) # Required columns - groupby_columns = ["pm", "distribution"] + groupby_columns = ["pm", "polymer", "distribution"] + #groupby_columns = ["pm", "distribution"] groupby_columns.extend(additional_groupby) if not groupby_pm or "pm" not in df_prediction.columns: groupby_columns.remove("pm") From fd108a718c61d569b190b6ca1fbb88827fd2619f Mon Sep 17 00:00:00 2001 From: Evelien Maaskant Date: Wed, 11 Sep 2024 15:26:54 +0200 Subject: [PATCH 3/3] hunk with space differences? --- polyid/polyid.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/polyid/polyid.py b/polyid/polyid.py index 388f49e..1b18fdd 100644 --- a/polyid/polyid.py +++ b/polyid/polyid.py @@ -499,7 +499,7 @@ def load_models( , by default None nmodels : Union[int, list], optional Used to import models 0 through nmodels if value passed is an int. If value - passed is a list, then those models will be imported. Should be a list of + passed is a list, then those models will be imported. Should be a list of integers. by default None Returns @@ -758,7 +758,7 @@ def split_data( data = self.df_polymer.copy() - # Assign a data_id column to aid in kfolds; data id acts as a unique identifer for creating stratified splits. It should be a unique integer. + # Assign a data_id column to aid in kfolds; data id acts as a unique identifer for creating stratified splits. It should be a unique integer. if "data_id" not in data: data["data_id"] = 0 #replacing nans for logical statements later @@ -767,12 +767,12 @@ def split_data( if "pm" in row: idxs = data[ - (data["smiles_monomer"] == row.smiles_monomer) & + (data["smiles_monomer"] == row.smiles_monomer) & (data["distribution"] == row.distribution)& (data["pm"]==row.pm) ].index.tolist() - else: + else: idxs = data[(data["smiles_monomer"] == row.smiles_monomer) & ( data["distribution"] == row.distribution )].index.tolist() @@ -1019,7 +1019,7 @@ def load_training_data(cls, fname: Union[Path, str]) -> MultiModel: class RenameUnpickler(pk.Unpickler): """For handling the renaming of modules previously named polyml. Backwards compatibilty for older models. - + example: params = RenameUnpickler.load_pickle(filepath_of_picklefile)