Commit 2f91fd92 authored by Jana Schor's avatar Jana Schor
Browse files

add 'cid' to the targets2Bignored, insert dir/file test in run shell script

parent 042fe84d
......@@ -480,7 +480,7 @@ def train_nn_models(df: pd.DataFrame, opts: options.TrainOptions) -> None:
"""
# find target columns
names_y = [c for c in df.columns if c not in ['id', 'smiles', 'fp', 'inchi', 'fpcompressed']]
names_y = [c for c in df.columns if c not in ['cid', 'id', 'smiles', 'fp', 'inchi', 'fpcompressed']]
# For each individual target train a model
for target in names_y: # [:2]:
......
......@@ -4,28 +4,31 @@
# Importantly, the conda environment needs to be set up and actived! For certain machines/HPC,
# we have a batch-job that does exactly that and then calls this file
python -m dfpl convert -f "data"
python -m dfpl train -f "validation/case_00/train_AC_S.json"
python -m dfpl train -f "validation/case_00/train_AC_D.json"
python -m dfpl train -f "validation/case_01/train.json"
python -m dfpl train -f "validation/case_01/train_0p5.json"
python -m dfpl train -f "validation/case_01/train_0p6.json"
python -m dfpl train -f "validation/case_01/train_0p7.json"
python -m dfpl train -f "validation/case_01/train_0p8.json"
python -m dfpl train -f "validation/case_01/train_0p9.json"
python -m dfpl train -f "validation/case_01/train_1p0.json"
python -m dfpl train -f "validation/case_02/train.json"
python -m dfpl train -f "validation/case_02/train_0p5.json"
python -m dfpl train -f "validation/case_02/train_0p6.json"
python -m dfpl train -f "validation/case_02/train_0p7.json"
python -m dfpl train -f "validation/case_02/train_0p8.json"
python -m dfpl train -f "validation/case_02/train_0p9.json"
python -m dfpl train -f "validation/case_02/train_1p0.json"
python -m dfpl train -f "validation/case_03/train.json"
python -m dfpl predict -f "validation/case_07/predict_bestER03.json"
python -m dfpl predict -f "validation/case_07/predict_bestARext03.json"
python -m dfpl predict -f "validation/case_07/predict_bestED03.json"
D="data"; if [ -d $D ] python -m dfpl convert -f $D; fi
F="validation/case_00/train_AC_S.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_00/train_AC_D.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F= "validation/case_02/train.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_03/train.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_07/predict_bestER03.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_07/predict_bestARext03.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_07/predict_bestED03.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_0p5.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_0p6.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_0p7.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_0p8.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_0p9.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_01/train_1p0.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_0p5.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_0p6.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_0p7.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_0p8.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_0p9.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
F="validation/case_02/train_1p0.json"; if [ -f $F ]; then python -m dfpl train -f $F; fi
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