deepmodeling / deepmodeling/Uni-Mol
unimpl_tools issue about “molecule property prediction”
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- Python
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Description
hello:
I want to know this code in unimol_tools molecule property prediction `from unimol_tools import MolTrain, MolPredict
clf = MolTrain(task='classification',
data_type='molecule',
epochs=10,
batch_size=16,
metrics='auc',
)
pred = clf.fit(data = data)
# currently support data with smiles based csv/txt file, and
# custom dict of {'atoms':[['C','C],['C','H','O']], 'coordinates':[coordinates_1,coordinates_2]}
clf = MolPredict(load_model='../exp')
res = clf.predict(data = data)`.
This code is a api to use unimol that confuse me.
The thoer question is about one function "molecule property prediction" which why have many version code to do, however, all those not description to different.
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