classyfireR and Classyfire webpage do not produce same results

[DanielQuiroz97]

I was using the classyfire webpage and it classified all entries, while the classsyfireR package only got classification for 12 out of 75 entries.

• I am attaching the table with smiles, batch_msp_metadata.csv
• The json file from Classyfire webpage query_11202230 copy.json.zip
• and the RData of using classyfireR package classyfireR.RData.zip

while using the website, there were not invalid entities

Using the R package, only 12 entities were classified

R code used is:

library(classyfireR)

smiles <- read.csv("inst/extdata/batch_msp_metadata.csv") %>%
  filter(!(SMILES %in% ""))

smiles_vector <-  smiles$SMILES
names(smiles_vector) <- smiles$Name


query <- submit_query(label = "PhenolicsDB",
                       input = smiles_vector,
                       type = "STRUCTURE")

query_wide <- query %>% classification() %>%
  pivot_wider(names_from = Level, values_from = Classification)

Best,
Daniel