get smallest set of smallest ring BONDS

It would be nice to be able to get an int[][] containing the smallest set of smallest ring bond indices (not the atom indices). I don't know if it already exsits, please tell me if so. If not here is a proposal:





lorenz

Code:

import chemaxon.struc.Molecule; import chemaxon.util.MolHandler; public class SSSRB {    public static void main(String[] args) throws Exception {       int[][] sssrb = new SSSRB().getSSSRBonds(new MolHandler("C12CC=C1CCOC2CCC").getMolecule());       for (int i = 0; i < sssrb.length; i++) {        for (int j = 0; j < sssrb[i].length; j++) {           System.out.println("Ring "+i+" Bond "+sssrb[i][j]);        }     }    }    public int[][] getSSSRBonds(Molecule m) {       int[][] sssr = m.getSSSR();       int[][] btab = m.getBtab();       int[][] sssrb = new int[sssr.length][0];       //Loop through rings       for (int i = 0; i < sssr.length; i++) {          //bonds will contain bonds of ring i          int[] bonds = new int[0];          for (int j = 0; j < sssr[i].length; j++) {             for (int k = j+1; k < sssr[i].length; k++) {                //if atom j and k (of ring i) are connected then add bond to bonds                int bond = btab[sssr[i][j]][sssr[i][k]];                if(bond!=-1) {                   bonds = addInt(bonds, bond);                }             }          }          sssrb[i] = bonds;       }       return sssrb;    }        private int[] addInt(int[] arr, int i) {       int[] temp = arr;       int size = temp.length;       arr = new int[size+1];       System.arraycopy(temp, 0, arr, 0, size);       arr[size] = i;       return arr;    } }

Hi,





We can create such function.


I'll write if it is ready.


(I guess for the next release - Marvin 5.1.2 - it is going to be ready.)

Hi,





The function is ready:

Code:

public final int[][] getSSSREdges()

Andras

volfi wrote:

Hi, The function is ready: Code: public final int[][] getSSSREdges() Andras

thanks!