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## Initial Request
_**Goal**: Describe what you're trying to accomplish. This is the only necessary step to start this process. The Committee is available to assist with all other steps. Please c…
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Note that when moving to `ComponentArrays.jl` the testcase Hammel Loam NLAYER=103 showed oscillations with the previous solver method of `Tsit5()`. This lead to failure of the test.
Selecting a…
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10.1088/1674-1137/abddae
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It's useful to have key quantities related to the separated and united atom limits. These include dispersion coefficients (C6, C8, C10, etc.) for homonuclear diatomics and (C9) triatomics. Data isn't …
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In the properties table for each element it says how many stable / unstable isotopes there are. It will be really useful to have instead the masses of the most important ones and their relative abunda…
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Label-free quantification
Label-free quantification is a method that aims to determine the relative amount of proteins in two or more biological samples. It may be based on precursor signal intensity…
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**Configuration**
RDKit version: 2021.03.5
OS: Windows 10
Python version: 3.9.7
Are you using conda? Yes
If you are using conda, which channel did you install the rdkit from? conda-forge
```
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Dear InChI Isotopologue and Isotopomer Development Team,
thanks for your initiative to develop enhanced specifications within the regular InChI standard for representing isotopic species.
We are…
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This issue for all missing or incorrect recipes. Post in a comments
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Just to start the discussion....
Taking a look at the Gaussian NMR page, I see there are options for different gauge origins and methods. Do we parse all of them, similar to how we handle atomic char…