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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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Hi, I've moved to a new linux box and am trying to reinstall rcdk using devtools (I need >= 3.4.8 for correct handing of isotope designations in element lists). I did this successfully ~ a year ago o…
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Hi Rajarsh,
I found some errors this morning while running my code built on rcdk package. Zach mentioned you guys are doing a major update for the packages. I dig into my code and seems like "get.d…
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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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Hi,
I updated rcdk today to the newest version and the functionality of `view.molecule.2d()` broke down. I tried to execute the chunk from the vignette and get the following error:
```
library(r…
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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…
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Hi, I can confirm @schymane problem with rcdk-3.4.9 (see https://github.com/MassBank/RMassBank/issues/199). I haven't checked in detail yet, but running the example from the `get.exact.mass` manpage d…
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Hi,
we get a not so informative error message when passing crap into `get.inchi()`
```
> get.inchi("x")
Error in .jcall("org/guha/rcdk/util/Misc", "S", "getInChi", molecule, :
method getInChi…
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From personal message:
```
What happened to the `view.table()` function in v3.5 of rcdk?
```
```r
library(rcdk)
smiles
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How can you remove a specific atom from a molecule (IAtomContainer) using CDK in R?