how to generate molecule from my protein?

luost26 / 3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

MIT License

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how to generate molecule from my protein? #13

Closed Neo-Flash closed 2 years ago

Neo-Flash commented 2 years ago

Hi, thanks for sharing,

could you please tell me how to use SBDD to generate molecules on MY protein (which already have a ligand) ? not the given protein from crossdock dataset

Thank you very much!

luost26 commented 2 years ago

Hi,

Now you may use sample_for_pdb.py to generate ligands for your proteins. Instructions and examples are in the README.

Neo-Flash commented 2 years ago

Thanks！