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"; //RDKitMol mol= RDKFuncs.MolFromSmiles(smiles); 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: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("c"))); System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C"))); } }