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Hi,
I am trying to use the metfrag in by following the example provided by creating the "settingsObject" and use it in the run.metfrag(settingsObject). However, I never get any results from it, only…
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I am on a M1 BigSur.
I have no problem in loading `rJava` but it seems `rcdklibs` has not been load properly when I load `rcdk`.
```r
> library("rJava")
> library("rcdk")
Loading required package…
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Hello,
I am using ChemRich to analyze my Lipidomics data, but on data input (In the format provided in the example template, 6 columns for- Compound name, InChikeys, Pubchem ID, SMILES, pvalue, and…
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* https://cran.r-project.org/web/packages/rcdk/index.html
* https://cran.r-project.org/web/packages/rcdklibs/index.html (now using CDK 2.8)
cc @rajarshi
egonw updated
8 months ago
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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 reprex). If you've ne…
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I try to generate fragments by breaking one single bond in rCDK or other R Cheminformatics packages, but I cannot find the right function. Does ChemmineR offer such functionality?
ajing updated
9 years ago
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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 = rc…
egonw updated
7 months ago
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- I opened a PR for that https://github.com/CDK-R/cdkr/pull/120
- The descriptors are:
- CPSADescriptor (geometrical)
- GravitationalIndexDescriptor (geometrical)
- IPMolecularLearningDescri…
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Currently `calculateMass("[C6H12]+") == calculateMass("C6H12")`
Strictly, this should be `calculateMass("[C6H12]+") == calculateMass("C6H12") - .emass` where `.emass == 0.0005485799`
Questions:
*…
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Hello,
For a specific set of molecules I cannot seem to calculate the mcs:
```R
mol1