MoleculeX

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TypeError: __inc__() takes 3 positional arguments but 4 were given

1

Dear team, Once I execute the run_classification file, I received the following error: _[/usr/local/lib/python3.7/dist-packages/torch_geometric/data/collate.py](https://localhost:8080/#) in (.0) 223 repeats = [ 224 data.__inc__(key, value, store) --> 225 for value, data, store...

WGDMS

PyTorch installation may be too old

1

Hello, I followed the instructions you provided for setting up the **AdvProp/graph** environment and successfully executed Step 1 'bash ./scripts/train_data.sh' and Step 2 'bash ./scripts/predict.sh'. Below are the details of...

mahuahuahua

MoleculeX/Molecule3D/preprocess/mols2sdf.py 代码中 没有看到 path = '/mnt/dive/shared/kaleb/Datasets/PubChemQC/utils/list_of_valid_mol_dirs2.pkl' list_of_valid_mol_dirs2.pkl 这个文件没有看到在哪里出现的

bugatti742

Conformer Screening

1

Thanks for sharing! I can't find the codes for the conformer screening, which is the descried in the [arXiv](https://arxiv.org/pdf/2106.08551.pdf): > We generate mutliple conformers for each molecule with RDKit [Landrum...

hansen7

Following up on a conversation with Meng Liu, I wanted to link this bug. I confirmed it for ClinTox, but it may be present for other datasets: https://github.com/deepchem/moleculenet/issues/15 One set...

cyrusmaher