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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
Merged

Enable the Ace loader to return a conformation index #174

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e54d05d
Enable the Ace loader to return a conformation index
May 23, 2023
1ca46c0
Fix typos
May 23, 2023
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5 changes: 3 additions & 2 deletions torchmdnet/datasets/ace.py
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For consistency you could change these lines:
https://github.com/torchmd/torchmd-net/pull/174/files#diff-56de3e28dd2b438171f4af7de59cc66305304d98e21b24faf4d744698d8c1aa3R269-R279
To use the i_conf property

Original file line number Diff line number Diff line change
Expand Up @@ -162,7 +162,7 @@ def sample_iter(self, mol_ids=False):
mols = list(h5.values())[0].items()
load_confs = self._load_confs_2_0
else:
raise RuntimeError(f"Unsuported layout verions: {version}")
raise RuntimeError(f"Unsupported layout version: {version}")

# Iterate over the molecules
for i_mol, (mol_id, mol) in tqdm(
Expand All @@ -180,7 +180,7 @@ def sample_iter(self, mol_ids=False):
fq = pt.tensor(mol["formal_charges"], dtype=pt.long)
q = fq.sum()

for pos, y, neg_dy, pq, dp in load_confs(mol, n_atoms=len(z)):
for i_conf, (pos, y, neg_dy, pq, dp) in enumerate(load_confs(mol, n_atoms=len(z))):

# Skip samples with large forces
if self.max_gradient:
Expand All @@ -193,6 +193,7 @@ def sample_iter(self, mol_ids=False):
)
if mol_ids:
args["mol_id"] = mol_id
args["i_conf"] = i_conf
data = Data(**args)

if self.pre_filter is not None and not self.pre_filter(data):
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