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Hi @yury-lysogorskiy
I am currently exploring to use the PACE framework to predict the thermal conductivity of AlGaN alloys using the Green-Kubo method (by performing equilibrium molecular dynamic…
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My reading of the documentation suggests that I should use the molecular formula of the metabolite for the instantiation of the corrector object; however, the observed molecular entity in the mass spe…
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**Description**
Descriptors essentially explain a molecule's structure and prevent confusion between completely different molecules. Based on SashaSemenishchev comment from Feb 20 regarding the use…
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It seems that when using FeatureFinderMetaboIdent the masses calculated from the formulas are increased by a proton?
for example when I give
```
CompoundName SumFormula Mass Charge RetentionTim…
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Mercury(I) chloride is Hg2Cl2 but opsin returns HgCl. This is the case for mercury(I) cyanide, mercury(I) iodide, mercury(I) fluoride, mercury(I) thiocyanate, etc.
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We need to be able to
- [x] parse atom types
- [x] assign appropriate α and β values based on Rauk's atom types (attached, page 94).
- [x] compute appropriate α and β value…
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Description
Thought the pages are responsive, the formula's in between aren't.
Expected result :
The formulas shrink/unshrink to fit into the page of any size.
Actual result:
The formulas pre…
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Hi,
I have sum-formulas where I want to add and remove certain atoms. Using IMolecularFormula, adding can be easily done by using the add() method. Is there an equally easy method for removing mole…
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# RDKit blog - Plotting rows and columns of molecules with MolsMatrixToGridImage
A new way to draw multiple molecules in a grid
[https://greglandrum.github.io/rdkit-blog/posts/2023-10-25-molsmatrixt…
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Hi everyone
I just installed q2-qemistree. I am trying to run it using the demo data. I successfully generate the i) fragmentation trees and ii) molecular formulas. However, when I try to predict …