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CDK-R
Integrating R and the CDK
--- Hi, I am using generate.formula to annotate masses with charge +1 from high resolution masss spectrometers within a small uncertainty specified by the windows parameter. I am uncertain about...
I was using eval.desc for descriptors calculation. The stack overflow issue popped up when the function was calculating "gravitational IndexDescriptor" from time to time. --- Brief description of the problem...
--- `generate.formula` gets an error if the specified element list has only one element specified. Inserting a dummy element with max count of zero circumvents the issue. Of course, I...
**Is your feature request related to a problem? Please describe.** I'm running into an issue where I can run a shiny app (https://github.com/Sage-Bionetworks/polypharmacology-db) locally and on a Shiny Server with...
am trying to use get.volume to get the molecular volume. But i am getting error. Please would you help me to resolve the issue. Here is my code: > mols...
Dear cdkr developer, I got the following error when I tried to calculate molecular descriptors using "eval.desc" function. > Error in .jcall(dval, "Ljava/lang/Exception;", "getException") : > java.lang.StackOverflowError it is weird...
Hi there, First of all, thanks for your work on this package! I make heavy use of it in my mass spectrometry database parser package. I recently was asked if...
Hello, The `view.image.2d()` function currently results in error if the `DISPLAY` variable is set while X11 is not actually available, eg ``` Error in .jcall(mi, "[B", "getBytes", as.integer(depictor$getWidth()), : java.lang.NoClassDefFoundError:...
Hi, I have noticed that when the SMILES string is not explicitly shown as aromatic with lower case, the rcdk is.aromatic function sometimes will fail to recognize the aromatic portion...
Atom types can be perceived using the following code ``` acm
