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SIRIUS uses formulas for complex insource fragments - like - NH3
export features this way instead of trivial names like -glucose
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Upon comparing the tables of formula_identifications_Addicts and formulas_identifications, it was observed that the only disparity between the two tables lies in the rank column. Is this divergence at…
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### Description
Hi and ty for psychopy :)
I've been diving into the [psychopy/visual/filters.py file](https://github.com/psychopy/psychopy/blob/f8933e64976192f14f2393c8fe641ee1f0f802cf/psychop…
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…
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I am trying to calculate the one-body (`e1`) and coulomb term (`coul`) in the DFT total energy where the main variables are the 1-particle reduced density matrix (`rdm1`), the electron repulsion integ…
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Hi,
Is Sirius possibly explaining fragments with non-canonical molecular formulas ?
I came across several spectra, where the parent ion is the Sodium adduct ([M+Na]+) and in all of these cases, …
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**Submitting author:** @rkingsbury (Ryan Kingsbury)
**Repository:** https://github.com/rkingsbury/pyEQL
**Branch with paper.md** (empty if default branch): joss
**Version:** v1.0.0
**Editor:** @lucydo…
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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…
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It seems that when SIRIUS is run from the command line it is ignoring molecular formulas provided in mgf files, also when --ignore-formula is not set. The formulas are correctly recognized when the mg…