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@joannawolthuis Hi there, I can't build the Lipidmaps DB, always get an error (and in MetaboShiny, the interface goes down).
Whenever I try to build the LipidMaps DB i get an `'Client error: (429) …
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```{r}
#R
library(rcdk)
library(fingerprint)
NORMAN
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Hi!
Somehow this smile does not work in retip: "C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO"
getRT.smile("C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO",training,model=xgb)
Error i…
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In response to https://github.com/ramnathv/htmlwidgets/issues/192, a sketcher canvas should be made.
I pencilled out a sketcher but for some reason the toolbar is not working. Not sure why. I need t…
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Some SMILEs break `extractDrugLongestAliphaticChain`
```r
library(rcdk)
library(Rcpi)
library(magrittr)
"[H]OC1=C2OC(=O)C34C5=C6C7([H])C8=C(C([H])([H])C([H])(C79C([H])([H])C5([H])C(=C([H])C([H])(…
lz100 updated
2 years ago
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Hi,
I am afraid I'll be unable to keep maintenance of Rdisop,
as the number of open bugs is increasing, and the C++ part
has never really been maintained by me at all. In case someone
wants to …
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as on the ASMS poster
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See the galaxy output below.
> Loading required package: Rcpp
Joining, by = "peak"
Error in isotopeList[i, 3] get.formula -> .cdkFormula.createObject
In addition: Warning messages:
1: executin…
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while use function:
getCD(HILIC)
caused error
address 0x7ffeda268fd8, cause 'memory not mapped'
R version is 4.1.0
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From my email:
```
Hi,
I'm running into grief with write.molecules() in rcdk. Any molecules
that I am inputting with an aromatic ring containing double bonds, have
those double bonds delo…