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// $Id: main.java 741 2008-07-04 04:18:58Z glandrum $
// Copyright (C) 2008 Greg Landrum
//
// @@ All Rights Reserved @@
import org.RDKit.*;
public class main {
static {
try {
System.loadLibrary("RDKFuncs");
} catch (UnsatisfiedLinkError e) {
System.err.println("Native code library failed to load. See the chapter on Dynamic Linking Problems in the SWIG Java documentation for help.\n" + e);
System.exit(1);
}
}
public static void main(String argv[]) {
String smiles="c1ccccc1";
ROMol mol= RDKFuncs.MolFromSmiles(smiles);
long nAtoms = mol.getNumAtoms();
System.out.println("nAtoms: " + nAtoms);
System.out.println("smi: " + RDKFuncs.MolToSmiles(mol));
System.out.println("atom: " + mol.getAtomWithIdx(0).getAtomicNum());
System.out.println("bond: " + mol.getBondWithIdx(0).getIdx());
System.out.println("bond: " + mol.getBondWithIdx(0).getBondType());
System.out.println("hss: " + mol.hasSubstructMatch(RDKFuncs.MolFromSmarts("c")));
System.out.println("hss: " + mol.hasSubstructMatch(RDKFuncs.MolFromSmarts("C")));
System.out.println("hss: " + mol.hasSubstructMatch(RDKFuncs.MolFromSmarts("C")));
RingInfo rI= mol.getRingInfo();
System.out.println("ri: " + rI.isAtomInRingOfSize(0,6) + " " + rI.isAtomInRingOfSize(0,5) );
}
}
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