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Hey, have you every considered using Pandas? It provides a lot of the database functionality that you're using. I think Pandas could be helpful for what you're trying to do--although I realize the l…
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Hello qemistree developers!
I tried to reproduce analyses from the publication on the evaluation dataset: https://github.com/knightlab-analyses/qemistree-analyses/blob/master/Evaluation-Dataset-Ana…
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Hyperspy have nicely implemented `stacking` mechanism,
but what about enlarging dataset in the same dimensions (x,y)?
As the lazy loading is getting near the finish, I started to think about impleme…
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It might be useful to have a SOAP gene. i.e. have soprano calculate (possibly via another package such as https://github.com/SINGROUP/dscribe) standard machine learning descriptors such as SOAP.
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We were able to run some low resolution mass spectroscopy analysis today on the two samples provided to us earlier this week, BC-2020-2 and BC-2020-4 (see below).
Using electrospray ionisation…
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**In broad terms, what are you trying to do?**
Benchmark OpenFF force fields for protein structure using F@H. We would want to launch a bunch of jobs with just plain ol' proteins in water to g…
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**In a Smart Aquarium, it is necessary to monitor the water quality as well as automatic water changing and also automatic feeding. Water quality monitoring is the most complicated task as it requires…
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```
I think there are related issues. When there are no restraints that can be
parsed by wattos, there are still distances and blocks of data that can be
mapped to a star file. Unfortunately, they n…
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```
At PSI 2013 some preliminary work was done on supporting crosslinking in
mzIdentML. A sketch of one possible solution is as follows:
RVDKSGLHCPLLPDDR
NGVTL…
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Quantitative Behavior of Mass Spectrometers
To apply the theory we learnt in the last chapters of this unit to quantitative analyses with mass spectrometers, we need to think about the limitations th…