Webtest Predict — chemi_webtest_predict_bulk • ComptoxR

Usage

chemi_webtest_predict_bulk(
  structures,
  endpoints,
  methods = NULL,
  format = "JSON",
  output = c("wide", "raw")
)

Arguments

structures: Molecule expressed as SMILES or MOL
endpoints: Endpoint to predict
methods: Prediction method: hc (Hierarchical Clustering), sm (Single Model), nn (Nearest Neighbour), gc (Group Contribution) or consensus (Default)
format: Report type: JSON, HTML or PDF. Options: UNKNOWN, SDF, SMI, MOL, CSV, TSV, JSON, XLSX, PDF, HTML, XML, DOCX
output: Output contract: normalized wide tibble or raw PredictionResult

Value

Returns a tibble with results

API stage

This wrapper was generated from the public API schema.

Examples

if (FALSE) { # \dontrun{
chemi_webtest_predict_bulk(endpoints = "DTXSID1024122")
} # }