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Merge pull request #305 from mims-harvard/moleculeace
New MPC task and MoleculeACE datasets
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# Molecular Property Cliff Task | ||
# https://github.com/bidd-group/MPCD | ||
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# -*- coding: utf-8 -*- | ||
# Author: TDC Team | ||
# License: MIT | ||
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import pandas as pd | ||
import sys | ||
import warnings | ||
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warnings.filterwarnings("ignore") | ||
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from . import single_pred_dataset | ||
from ..utils import print_sys, fuzzy_search, property_dataset_load | ||
from ..metadata import dataset_names | ||
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class MPC(single_pred_dataset.DataLoader): | ||
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def __init__(self, name, path="./data"): | ||
self.name = name | ||
self.data = None | ||
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def get_data(self): | ||
from MoleculeACE import Data, Descriptors #TODO: support non-MoleculeACE | ||
try: | ||
self.data = Data(self.name) | ||
self.data(Descriptors.SMILES) | ||
except: | ||
raise Exception( | ||
"could not find dataset {}. For list of MoleculeAce datasets see https://github.com/bidd-group/MPCD/tree/main?tab=readme-ov-file#overview-of-the-mpc-benchmark-datasets" | ||
.format(self.name)) | ||
return self.data | ||
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def get_split(self): | ||
d = self.get_data() | ||
train = pd.concat([d.x_train, d.y_train], axis=1) | ||
test = pd.concat([d.x_test, d.y_test], axis=1) | ||
return { | ||
"train": train, | ||
"test": test, | ||
} |