Spaces:
Running
on
A10G
Running
on
A10G
igashov
commited on
Commit
•
53f22d0
1
Parent(s):
98807df
remove Hs
Browse files
app.py
CHANGED
@@ -15,7 +15,7 @@ from src.lightning import DDPM
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from src.linker_size_lightning import SizeClassifier
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parser = argparse.ArgumentParser()
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-
parser.add_argument('ip', type=str, default=None)
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args = parser.parse_args()
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device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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@@ -99,6 +99,7 @@ def generate(input_file):
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try:
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molecule = read_molecule(path)
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name = '.'.join(path.split('/')[-1].split('.')[:-1])
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inp_sdf = f'results/{name}_input.sdf'
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inp_xyz = f'results/{name}_input.xyz'
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from src.linker_size_lightning import SizeClassifier
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parser = argparse.ArgumentParser()
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+
parser.add_argument('--ip', type=str, default=None)
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args = parser.parse_args()
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device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
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try:
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molecule = read_molecule(path)
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+
molecule = Chem.RemoveAllHs(molecule)
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name = '.'.join(path.split('/')[-1].split('.')[:-1])
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inp_sdf = f'results/{name}_input.sdf'
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inp_xyz = f'results/{name}_input.xyz'
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