doc/drug_annotation_with_TidyComb.R

In DrugComb/TidyComb: Preparing drug combination data for DrugComb

## ---- include = FALSE---------------------------------------------------------
knitr::opts_chunk$set(
  collapse = TRUE,
  comment = "#>"
)

## ----setup--------------------------------------------------------------------
library(TidyComb)

## -----------------------------------------------------------------------------
GetCid(c("aspirin", "blebbistatin"), type = "name")
GetCid("RDHQFKQIGNGIED-UHFFFAOYSA-N", type = "inchikey")
GetCid("CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N.Cl.Cl", type = "smiles")

## -----------------------------------------------------------------------------
GetPubNames(c(2244, 1))

## -----------------------------------------------------------------------------
names <- c("Aspirin", "5-FU")
synonyms <- GetPubSynonymFromName(names)

## -----------------------------------------------------------------------------
GetPubchemPro(c(2244, 1))

## -----------------------------------------------------------------------------
GetPubPhase(c(2244, 1))

## -----------------------------------------------------------------------------
ChemblVersion()

## -----------------------------------------------------------------------------
GetChembl("PMATZTZNYRCHOR-CGLBZJNRSA-N")

## -----------------------------------------------------------------------------
GetIds(inchikey = "BSYNRYMUTXBXSQ-UHFFFAOYSA-N")