cdkr
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CDK-R
Integrating R and the CDK
- Do you use rcdk or depend on it? - I'm looking to hand off the maintenance reins. - If you're interested, comment on this thread or shoot me an...
Implement [Release note figures as vignettes](https://github.com/cdk/cdk/releases). - [2.9 Release Notes](https://github.com/cdk/cdk/releases/tag/cdk-2.9) - [2.8 Release Notes](https://github.com/cdk/cdk/releases/tag/cdk-2.8) - [2.5 Release Notes](https://github.com/cdk/cdk/wiki/2.5-Release-Notes) - [2.4 Release Notes](https://github.com/cdk/cdk/wiki/2.3-Release-Notes) - [2.2 Release Notes](https://github.com/cdk/cdk/wiki/2.2-Release-Notes)
Given this code (in RStudio): ``` library(rcdk) cxSMILES = "O=C(*)Oc1ccc(cc1)C(C)(C)c1ccc(O*)cc1 |Sg:n:0,1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,20::ht| Poly(bisphenol-A-carbonate" mol = rcdk::parse.smiles(cxSMILES) rcdk::view.molecule.2d(mol) ``` The last code fails with this exception: ``` Error in rcdk::view.molecule.2d(mol) : java.lang.NoSuchMethodError:...
Hello rcdk, I am querying the CDK chemical properties using smiles generated using the CSI:FingerID module of Sirius. For some reason, I get "0" for number of aromatic atoms and...
This works.... ```R > formula isvalid.formula(formula,rule=c("nitrogen","RDBE")) [1] FALSE ``` But when I try.... ```R > formula isvalid.formula(formula,rule=c("nitrogen","RDBE")) Error in .jcall(rdbeRule, "D", "validate", molecularFormula) : java.lang.NullPointerException ``` I'm trying to validate...
Hi, I'm using the rCDK package and I'm getting the isotope pattern for a given molecular formula, but they have no labels as to what combination of isotopes each line...
Compounds that contain covalently bound Boron have an issue with calculating all BCUT descriptors. A warning is returned and all the BCUT values are NA. Example of Epetraborole: qsar_p
I describe the issue here because `rinchi` is just a wrapper around this functionality, and nothing we can change in `rinchi` would make a difference to this issue: ``` library(rcdk)...
There is an issue for substructure match function. I got true value even if the substructure is not in the query molecule. Please include a minimal reproducible example (AKA a...
mols view.molecule.2d(m) Error in view.molecule.2d(m) : java.lang.NoSuchMethodError:
