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Fixed paths for ani1ccx and ani1x #114

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Fixed paths for ani1ccx and ani1x #114

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4 changes: 2 additions & 2 deletions openqdc/datasets/potential/ani.py
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Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@ class ANI1X(ANI1):
]

__force_mask__ = [False, False, False, False, False, False, True, True]
__links__ = {"ani1ccx.hdf5.gz": "https://zenodo.org/record/4081692/files/293.hdf5.gz"}
__links__ = {"ani1x.hdf5.gz": "https://zenodo.org/record/4081694/files/292.hdf5.gz"}

def convert_forces(self, x):
return super().convert_forces(x) * 0.529177249 # correct the Dataset error
Expand Down Expand Up @@ -192,7 +192,7 @@ class ANI1CCX(ANI1):
"TPNO-CCSD(T):cc-pVDZ Correlation Energy",
]
force_target_names = []
__links__ = {"ani1x.hdf5.gz": "https://zenodo.org/record/4081694/files/292.hdf5.gz"}
__links__ = {"ani1ccx.hdf5.gz": "https://zenodo.org/record/4081692/files/293.hdf5.gz"}

def __smiles_converter__(self, x):
return x.decode("ascii")
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