To CDK developers.
Hello, I'm trying to get drug-drug similarity by Tanimoto score.
I'm a beginner of cdk and java, so I'm stuck in the process of changing
smiles file to Tanimoto score's calculate method's variable.
package com.company;
import org.openscience.cdk.ChemFile;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IChemFile;
import org.openscience.cdk.io.SMILESReader;
import java.io.*;
public class Main {
public static void main(String[] args) {
try {
InputStream mol2DataStream = new
FileInputStream("../data/drugbank/structure.smiles");
SMILESReader reader = new SMILESReader(mol2DataStream);
IChemFile file = reader.read(new ChemFile());
} catch (FileNotFoundException | CDKException e) {
System.out.println(e.getMessage());
}
}
}
Sincerely
Seopjae Shin.
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