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andreimano / MolMix

MIT License
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about 3D molecular conformation code #1

Open llloopy opened 4 days ago

llloopy commented 4 days ago

Hello, I am very interested in your work. If I only need the code for the 3D molecular conformation as an encoder for my own work, can I do that? Could you tell me specifically where this part of the code is? Thank you!

andreimano commented 1 day ago

Hi @llloopy - what exactly do you require?

The conformers for the MARCEL experiments are already available in the dataset. The ones for MoleculeNet are generated with RDKit.

Is your question regarding the data or model?