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28 lines
1.0 KiB
Java
28 lines
1.0 KiB
Java
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public class main {
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static {
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try {
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System.loadLibrary("RDKFuncs");
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} catch (UnsatisfiedLinkError e) {
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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);
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System.exit(1);
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}
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}
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public static void main(String argv[]) {
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String smiles="c1ccccc1";
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//RDKitMol mol= RDKFuncs.MolFromSmiles(smiles);
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ROMol mol= RDKFuncs.MolFromSmiles(smiles);
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long nAtoms = mol.getNumAtoms();
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System.out.println("nAtoms: " + nAtoms);
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System.out.println("smi: " + RDKFuncs.MolToSmiles(mol));
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System.out.println("atom: " + mol.getAtomWithIdx(0).getAtomicNum());
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System.out.println("bond: " + mol.getBondWithIdx(0).getIdx());
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System.out.println("bond: " + mol.getBondWithIdx(0).getBondType());
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System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("c")));
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System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C")));
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}
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}
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