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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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### 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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Debian Bullseye/Jupyterlab
Copied making-it-rain-main files and sub-directories to Miniconda/envs/Jupyterlab/CC. Opened CHARMM_GUI in Notebook. Here are the results:
Open In Colab
Hello the…
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https://github.com/jamesgleave/DD_protocol/blob/9c842f6d946a97a5018c899993c70712cbc095fe/scripts_2/simple_job_models.py#L80
Hello, I don't understand where "Mol_ct_file_%s.csv" is generated. I hav…
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hello (again),
sorry that I am raising multiple issues. just want to make it easier for everyone else to start using this awesome work.
i didn't a note about how one could compute molecular fin…
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thanks for this package!
is it possible to implement MACCS fingerprints using this minimal RDKit binary?
if not, is a PR welcome to compute MACCS fingerprints, `maccs_fp(mol::Mol)` using:
1. [thi…
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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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### Model Title
Tox21-MMP (TDCommons)
### Publication
Hello @Celinezzzzz !
As part of your Outreachy contribution, we have assigned you the dataset "Tox21-MMP" from the Therapeutics Data Commons…
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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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### 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…