Interface SmilesMatcherInterface

Method Details

• areEqual

  int areEqual(Object smiles1, Object smiles2) throws Exception

  Throws:

  Exception

• find

  int[][] find(Object pattern, Object smiles, int flags) throws Exception

  Throws:

  Exception

• getLastException

  String getLastException()

• getMolecularFormula

  String getMolecularFormula(Object pattern, boolean isSearch, boolean isEmpirical) throws Exception

  Throws:

  Exception

• getRelationship

  String getRelationship(String smiles1, String smiles2) throws Exception

  Throws:

  Exception

• reverseChirality

  String reverseChirality(String smiles) throws Exception

  Throws:

  Exception

• polyhedronToSmiles

  String polyhedronToSmiles(Node center, int[][] faces, int atomCount, P3[] points, int flags, String details) throws Exception

  Throws:

  Exception

• getSubstructureSet

  BS getSubstructureSet(Object pattern, Object target, int ac, BS bsSelected, int flags) throws Exception

  Throws:

  Exception

• getSubstructureSetArray

  BS[] getSubstructureSetArray(Object pattern, Node[] atoms, int ac, BS bsSelected, BS bsAromatic, int flags) throws Exception

  Throws:

  Exception

• getCorrelationMaps

  int[][] getCorrelationMaps(Object pattern, Node[] atoms, int ac, BS bsSelected, int flags) throws Exception

  Throws:

  Exception

• getMMFF94AtomTypes

  void getMMFF94AtomTypes(String[] smarts, Node[] atoms, int ac, BS bsSelected, Lst<BS> bitSets, Lst<BS>[] vRings) throws Exception

  Throws:

  Exception

• getSmiles

  String getSmiles(Node[] atoms, int ac, BS bsSelected, String bioComment, int flags) throws Exception

  Throws:

  Exception

• cleanSmiles

  String cleanSmiles(String smiles)

• getMapForJME

  int[][] getMapForJME(String jme, Atom[] at, BS bsAtoms)

• getAtoms

  Node[] getAtoms(Object target) throws Exception

  Throws:

  Exception

• getSmilesFromJME

  String getSmilesFromJME(String jmeFile)

• hasStructure

  int[] hasStructure(Object smarts, Object[] smilesSet, int flags) throws Exception

  Throws:

  Exception

• compileSmartsPattern

  Object compileSmartsPattern(String pattern) throws Exception

  Throws:

  Exception

• compileSearchTarget

  Object compileSearchTarget(Node[] atoms, int atomCount, BS bitSet)