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Enable the Ace loader to return a conformation index #174

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merged 2 commits into from
May 25, 2023

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raimis
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@raimis raimis commented May 23, 2023

Enable the Ace loader to return a conformation index

ds = Ace('.', paths='dataset.h5')
for s in ds.sample_iter(mol_ids=True):
    print(s)

Data(y=[1, 1], pos=[12, 3], z=[12], neg_dy=[12, 3], q=0, pq=[12], dp=[3])
...

for s in ds.sample_iter(mol_ids=True):
    print(s)

Data(y=[1, 1], pos=[12, 3], z=[12], neg_dy=[12, 3], q=0, pq=[12], dp=[3], mol_id='C4H5N3', i_conf=10355)
...

@raimis raimis self-assigned this May 23, 2023
@raimis raimis requested a review from RaulPPelaez May 24, 2023 11:01
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LGTM.
There is no test coverage for this Dataset, right?

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@RaulPPelaez RaulPPelaez merged commit 722babd into torchmd:main May 25, 2023
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2 participants