Commit 490634fc authored by Phuong Khanh Tran's avatar Phuong Khanh Tran
Browse files

Update MoleculeDatabase.java

parent a1f4f2fb

src/MoleculeDatabase.java

+10 −2
Original line number Diff line number Diff line 
import edu.bu.ec504.project.Atom;

import edu.bu.ec504.project.Molecule;



import java.io.*;
@@ -47,6 +48,13 @@ public class MoleculeDatabase { 
            return;

        }

        int numAtoms = molecule.getNumAtoms();

        //test if molecule has an unconnected atom

        for(Atom a: molecule.getAtomArrayList())

            if(a.connected.isEmpty()) {

                printVerbose("Error: molecule file is incorrect (contains unconnected atom)");

                return;

            }



        if (this.db.containsKey(numAtoms)) {

            this.db.get(numAtoms).add(molecule);

        } else {
@@ -56,6 +64,7 @@ public class MoleculeDatabase { 
        }

    }





    /**

     * Find isomorphic molecule from the database

     */
@@ -133,7 +142,6 @@ public class MoleculeDatabase { 
    /**

     * Download Molecules from PubChem in range [start, end]

     */



    public void downloadPubChem(String start, String end) {

        String scriptPath = "testcases/downloadPubChem.py";

        List<String> filenames = new ArrayList<>();