Update MoleculeDatabase.java (6feb1341) · Commits · EC504 Spring 2024 Group Projects / Group4

src/MoleculeDatabase.java

+50 −0

Original line number	Diff line number	Diff line
		@@ -7,6 +7,7 @@ import java.io.ObjectInputStream;
		import java.io.ObjectOutputStream;
		import java.util.ArrayList;
		import java.util.HashMap;
		import java.util.Map;

		/**
		* A class represents the molecule database
		@@ -81,6 +82,55 @@ public class MoleculeDatabase {
		return null; // Return null if molecule not found
		}


		/**
		* Find the most similar Molecule from the database
		*/
		public Molecule similarMolecule(Molecule molecule) {

		// If an exact match is not found then find the most similar
		int maxResult=0;
		Molecule similar=null;
		for (Map.Entry<Integer, ArrayList<Molecule>> entry : db.entrySet()) {
		// Access the key and value of each entry
		Integer numberAtoms = entry.getKey();

		//only check for similarity if they have similar number of atoms within tolerance of 100
		if( (molecule.getNumAtoms()-100)<numberAtoms && numberAtoms<(molecule.getNumAtoms()+100) )
		{
		for (Molecule dbMolecule : db.get(numberAtoms)) {
		int res = dbMolecule.mostSimilar(molecule);
		if (res > maxResult) {
		similar = dbMolecule; // save the similar molecule
		maxResult = res;
		}
		}
		}
		}

		return similar;
		}

		/**
		* Find subgraph
		*/
		public ArrayList<Molecule> findSubgraph(Molecule molecule) {
		ArrayList<Molecule> returnList = new ArrayList<Molecule>();
		int startingNumber = molecule.getNumAtoms();
		for(int ii : db.keySet()) {
		if (ii >= startingNumber) {
		for(Molecule m: db.get(ii)) {
		if(m.isSubGraphPresent(molecule) != null) {
		returnList.add(m);
		System.out.println(m.moleculeName);
		}
		}
		}
		}

		return returnList;
		}

		/**
		* Save database to file system
		*/