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Hello, how can I use the HIV molecular graph, first download the data, and then perform data read operations. Download is not allowed due to network problems. Thanks.
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### Is there an existing issue for this?
- [x] I have searched the existing issues
### Feature Description
The main goal is to implement a Graph Neural Network (GNN) for predicting molecular pr…
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Hey Graphium community,
I'm training a bunch of models with different featurizers and I came into understanding that there seems to be no support of global molecular features (properties) within th…
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**Is your feature request related to a problem? Please describe.**
Within existing quantity [Mass](https://github.com/angularsen/UnitsNet/blob/master/Common/UnitDefinitions/Mass.json) there is no uni…
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### Is there an existing issue for this?
- [X] I have searched the existing issues
### Feature Description
The main goal is to implement a Graph Neural Network (GNN) for predicting molecular proper…
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Hi diann team,
can I get protein molecular weight from Diann output file?
Thanks,
Jing
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Hello,
I'm starting using SHARC and after managing to make both SHARC and ORCA to work together the interface seemed to work correctly. Once the ORCA calculation terminated normally and orca_2mkl w…
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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…
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This is a PR https://github.com/openMetadataInitiative/openMINDS_controlledTerms/pull/259 from the controlledTerms-repo. I will need to go through the terms and see if any have been added. Additionall…
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Importing "molecular entity" from CHEBI resulted in importing many irrelevant classes:
- elemental molecule
- inorganic molecule
- ion
- isotopically modified compound
- main group molecular e…