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Probably related to repeated calls from `MassCalculator::getComposition()`.
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Hi Rcdk team
I have a small question regarding isotope annotation for generate.formula.iter().
If I want to annotate possible formulae to MS peaks, limited by the number of atoms of the parent c…
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idmp-amp:Amlodipine has two properties:
1. idmp-sub:hasDefiningMolecularFormula
2. idmp-sub:hasDefiningMolecularFormulaByMoiety
with the same value: idmp-amp:AmlodipineMolecularFormula:
https:…
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Provide a function/method to automatically convert a condensed chemical formula, like Mg(OH)2, to a molecular formula, like MgH2O2 for example.
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Dear Paul Emsley,
I am a researcher in the field of bioinformatics, specifically structural biology.
I'm interested in the Coot software and want to use it. For my own interest and for the conven…
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Hello. I really want to use this addon!!! its important for me because im working full time and studying after work so this is a great way to help me set anki to work me without overworking me... but …
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Hi Matt and David,
Passing along the metadata in the US EPA's CMAQ model relevant to CRACMM, which Havala Pye (who visited NOAA/NCAR last week) passed on to us:
I can work on assimilating the CR…
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Provide a way to compare molecular formulas for equivalence. For example, H2O & OH2 should be considered equivalent despite the elements being in a different order.
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The sorting algorithm must work for empirical and molecular formulas. [Condensed formulas](37) are not required for the first iteration.
For organic compounds, the pattern begins with carbon, then …