diff --git a/src/gflownet/data/qm9.py b/src/gflownet/data/qm9.py index e1dcaa5f..83373411 100644 --- a/src/gflownet/data/qm9.py +++ b/src/gflownet/data/qm9.py @@ -53,7 +53,7 @@ def load_tar(xyz_file): f = tarfile.TarFile(xyz_file, "r") all_mols = [] for pt in f: - pt = f.extractfile(pt) # type: ignore3 + pt = f.extractfile(pt) # type: ignore data = pt.read().decode().splitlines() # type: ignore all_mols.append(data[-2].split()[:1] + list(map(float, data[1].split()[2:]))) df = pd.DataFrame(all_mols, columns=["SMILES"] + labels) diff --git a/src/gflownet/models/bengio2021flow.py b/src/gflownet/models/bengio2021flow.py index 77c9be32..ae71d74d 100644 --- a/src/gflownet/models/bengio2021flow.py +++ b/src/gflownet/models/bengio2021flow.py @@ -106,9 +106,9 @@ ["c1ncc2nc[nH]c2n1", [2, 6]], ] -""" -18 fragments from "Towards Understanding and Improving GFlowNet Training" by Shen et al. (https://arxiv.org/abs/2305.07170) -""" +# 18 fragments from "Towards Understanding and Improving GFlowNet Training" +# by Shen et al. (https://arxiv.org/abs/2305.07170) + FRAGMENTS_18 = [ ["CO", [1, 0]], ["O=c1[nH]cnc2[nH]cnc12", [3, 6]],