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wengong-jin / DSMBind

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Missing 'FARigidModel' in the code. #4

Closed michael-irvin closed 7 months ago

michael-irvin commented 8 months ago

Hi,

I am intrigued by your recent article on DSMBind. I tried to run the tutorial.ipynb and found DSMBind/bindenergy/models/rigid.py is missing 'FARigidModel'. Could you add this, please?

michael-irvin commented 8 months ago

from bindenergy.models.drug import DrugAllAtomEnergyModel Returns an import error because it is looking for FARigidModel in DSMBind/bindenergy/models/rigid.py but it is in DSMBind/bindenergy/models/energy.py editing the import lines resolves the issue.

jmlongriver commented 8 months ago

Hi Michael, can you run the whole code after solving this issue, I got another issue like cannot find "chemprop" class, did you got the similar issue? thanks

michael-irvin commented 8 months ago

Yes. You need that and rdkit for the protein-ligand section of the tutorial. I installed chemprop from source, as detailed here. I also had to install tqdm.

jmlongriver commented 8 months ago

Thanks Wengong-Jin/Dsmbind, already figured it out.

On Wed, Jan 17, 2024 at 2:39 PM Michael Irvin @.***> wrote:

Yes. You need that and rdkit for the protein-ligand section of the tutorial. I installed chemprop from source, as detailed here https://chemprop.readthedocs.io/en/latest/installation.html#option-2-installing-from-source . I also had to install tqdm.

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wengong-jin commented 7 months ago

Thank you for pointing this out. The error was introduced during some code refactoring. I have fixed this bug.