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@pfournea
This example illustrates the data that BCR would like to receive from the labs. This will be completed by an example from @tomfiers showing what the labs currently can deliver without mod…
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Survey Requirements here: https://nih.app.box.com/file/1649462024834
- This survey will be available to eligible participants who are >= 270 days(9 months) post verification and will be released pr…
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Hello,
Thank you for developing such a great tool! I am currently doing protein screening based on the pulldown mode. We have several A100 GPU on a slurm based cluster. However, I just found the in…
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Master page is #260
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Link to testing plan: https://nih.app.box.com/file/1696442979647
Hello Everyone, Please see the below checklist for testing. We ask that you review the list and check off the item with your initial…
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Hello. Is it possible to run bond reassignment for each structure in the opened file? When calculating tautomers using the CREST utility, multiple proton rearrangements occur, but, probably, when open…
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Steps:
1. Run command `filter screening`
2. Expected: Obtain list of candidates with sta…
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(equiscore) (base) [yangchh@gnode14 EquiScore]$ python Screening.py --ngpu 1 --test --test_path ./data/sample_data/ --test_name tmp_pockets --pred_save_path ./data/test_results/EquiScore_pred_for_tmp…
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Steps:
1. Run command `filter screening`
2. Expected: Obtain list of candi…
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When using the `parameter_search` function to do a simple grid search, we currently have memory leaks.
This is not during the actual training but seems to happen when evaluating the model after train…