Implement element filtering in the Ace datasets #206
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RaulPPelaez
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Jul 21, 2023
torchmdnet/datasets/ace.py
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| max_gradient=None, | ||
| subsample_molecules=1, | ||
| ): | ||
| assert isinstance(paths, (str, list)) | ||
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| arg_hash = f"{paths}{max_gradient}{subsample_molecules}" | ||
| arg_hash = f"{paths}{atomic_numbers}{max_gradient}{subsample_molecules}" |
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atomic_numbers is a list, this string will be something like:
"some_path[1, 2, 3]None1"
Previously it had no spaces, now it does. Is this ok?
Also, atomic_numbers can be [1,2] in some instance and [2,1] in another.
While being functionally equivalent they will have different hashes. Is this what you want?
Otherwise a simple sort fixes it.
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Store the elements as a set. Now the hash will be the same for different atom order.
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@RaulPPelaez at the end, I don't need this. |
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Example: load sample containing only H and C