getMolecularFm {DRviaSPCN}

Plot chemical molecular formula of drugs

Description

The function "getMolecularFm" outputs the chemical molecular formula of a drug or compound . The results can be visualized by the "plot" function.

Usage

getMolecularFm(drugid = NULL, drugname = NULL,sdfSET,main = "", sub = "")

Arguments

drugid

A character string of DrugBank ID.

drugname

A character string of drug name.

sdfSET

Sdf data of drug structure.

main

An overall title for the chemical structure graph.

sub

A sub title for the chemical structure graph.

Value

Chemical molecular formula of the drug or compound.

Examples

#"sdfSET" has been uploaded to the
#github repository.Users can download and install through "install_github"
#function and set parameter url="hanjunwei-lab/DRviaSPCNData".
#After installing and loading package "DRviaSPCNData",
#users can use the following command to get the data.
# Obtain molecular formula and visualize it.

#Get the sdf data of drug structure from DRviaSPCNData package
#library("Chemminer")
#sdf<-GetData('sdfSET')
#Run the function
#Mole_formula<-getMolecularFm(drugname ="methotrexate",sdfSET=sdf)
#plot(Mole_formula)