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### Model Title
Tox21 SR-HSE (TDC Commons)
### Publication
Hello @aldeav!
As part of your Outreachy contribution, we have assigned you the dataset "Tox21 SR-HSE" from the Therapeutics Data Commo…
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@weihua916 @nakatamaho Hi，when I run pcqv2 dataset with a gin，I have found that the inference result on the graph obtained by sdf mol is different with the graph obtained by raw smiles, and the ratio …
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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## Environment Information
Open Babel version: 3.1.1
Python version: 3.7
Operating system and version: Windows 10
## Expected Behavior
Calculate basic features and molecular fingerprints using …
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"7_create_library_files.py"
There is a small bug, as the folder path_library need to be created, e.g. including:
if not(os.path.isdir(path_library)): os.makedirs(path_library)
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### Model Title
Tox21 NR-AR-LBD
### Publication
Hello @Yayeks!
As part of your Outreachy contribution, we have assigned you the dataset "Tox21 NR-AR-LBD" from the Therapeutics Data Commons to tr…
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### Model Title
Tox21-ER (TDCommons)
### Publication
Hello @AnneO1!
As part of your Outreachy contribution, we have assigned you the dataset "Tox21-ER" from the Therapeutics Data Commons to try …
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http://doi.org/10.3389/fenvs.2015.00080
Related to virtual screening #45.
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Have the cross-references to MetaCyc and Reactome changed between v5.45-80 and 5.54-87? We notice a massive increase in file size for the same protein dataset and parameters between these versions (e.…
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### Model Title
Solubility (TDC dataset)
### Publication
Hello @femme-js!
As part of your Outreachy contribution, we have assigned you the dataset "Solubility" from the Therapeutics Data C…