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### Summary
* We ran a book dash from 08-12 November 2021, and we would like to capture highlights of all attendees
### What needs to be done?
Please make sure that you share your feedback an…
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This is an issue I came across when needing to calculate the molecular weight of a molecule (which I was surprised is not already part of the Molecule class).
Currently, ghost atoms still return a…
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Dear rcdk-Team,
is it possible to have the IsotopePatternSimilarity function in rcdk?
[http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html](http://cdk…
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A feature that I have not seen commonplace in any MS software is the support for modifications that might fragment due to the presence of peptide bonds.
For example,
![image](https://github.com/l…
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We originally wrote this as an opt in because we didn't want to bog down type checking and lint with repos that didn't have typescript in them. Now, that is more of the exception than the rule. Perhap…
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For the past 4 years, the first year Special Studies Program here at the University of Sydney have been synthesising new Series 4 compounds. This year, their target compounds were based around modific…
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i completely do not understand why those file can not be processed. can you see this from the logfile?
this is tims tof data with very narrow widows 10Da
[log_2024-09-06_16-06-34.txt](https://github…
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closes
- #661
We can use `lint-linkml` to find schema elements that are lacking basic textual annotations.
@mslarae13 could you please (when your schedule allows)
- add descriptions to any of…
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If you're looking for a popular 3rd party library on Atmosphere, chances are you'll find several wrappers, in various states of maintenance. To avoid this problem, several Meteor community members hav…
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Dear rcdk-Developers,
I'm using rcdk for prediction of isotope patterns for mass spectrometric analysis. I recognized that some problems when working with charged formulas. The function get.isotope…