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Use TRRosetta to predict protein structure for a sequence #130

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heavenAsk opened this issue Jul 28, 2022 · 0 comments
Open

Use TRRosetta to predict protein structure for a sequence #130

heavenAsk opened this issue Jul 28, 2022 · 0 comments

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@heavenAsk
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Hello, How can we use TRRosetta to predict protein structure for a sequence? Just use it to inference not for training. The following code seems not work.

from tape import TRRosetta
from tape.datasets import TRRosettaDataset

# Download data and place it under `<data_path>/trrosetta`

train_data = TRRosettaDatset('<data_path>', 'train')  # will subsample MSAs
valid_data = TRRosettaDatset('<data_path>', 'valid')  # will not subsample MSAs

model = TRRosetta.from_pretrained('xaa')  # valid choices are 'xaa', 'xab', 'xac', 'xad', 'xae'. Each corresponds to one of the ensemble models.

batch = train_data.collate_fn([train_data[0]])
loss, predictions = model(**batch)
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