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Hi:
I use the following command in sirius 4.8.3：
`sirius --maxmz=850 -i ../03-S12_Sirius-removev2/S12.list_clean.mgf -o ./sirius-test formula -c 50 -p orbitrap zodiac fingerid -d BIO canopus`
but…
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I would like to use a method other than molecular fingerprints to represent the substrate molecule, could you please provide the SMILES string of the substrate molecule used in the paper, only the ChE…
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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 Name
Antimalarial activity (ABS and sexual stages)
### Model Description
Prediction of the antimalarial potential of small molecules using data from various chemical libraries that …
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This issue (rather: a potential performance gain) was raised by @connie and I believe she has a valid point.
In the current design we compute the thermochemistry of a molecule based on the fact wheth…
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**Submitting author:** @JacksonBurns (Jackson Burns)
**Repository:** https://github.com/JacksonBurns/astartes
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v1.1.3.post1
*…
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**Submitting author:** @JacksonBurns (Jackson Burns)
**Repository:** https://github.com/JacksonBurns/astartes
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v1.1.3.post1
*…
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An essential component of our package is to have a submodule to compute the dissimilarity/distance/diversity/similarity where normally we assume `diversity = 1 - similarity`.
A good summary of th…
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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 m…