public interface SmilesMatcherInterface
Modifier and Type | Method and Description |
---|---|
int |
areEqual(java.lang.String smiles1,
java.lang.String smiles2) |
java.lang.String |
cleanSmiles(java.lang.String smiles) |
int[][] |
find(java.lang.String pattern,
java.lang.String smiles,
int flags) |
int[][] |
getCorrelationMaps(java.lang.String pattern,
Node[] atoms,
int ac,
BS bsSelected,
int flags) |
java.lang.String |
getLastException() |
void |
getMMFF94AtomTypes(java.lang.String[] smarts,
Node[] atoms,
int ac,
BS bsSelected,
javajs.util.Lst<BS> bitSets,
javajs.util.Lst<BS>[] vRings) |
java.lang.String |
getMolecularFormula(java.lang.String pattern,
boolean isSearch) |
java.lang.String |
getRelationship(java.lang.String smiles1,
java.lang.String smiles2) |
java.lang.String |
getSmiles(Node[] atoms,
int ac,
BS bsSelected,
java.lang.String bioComment,
int flags) |
BS |
getSubstructureSet(java.lang.String pattern,
Node[] atoms,
int ac,
BS bsSelected,
int flags) |
BS[] |
getSubstructureSetArray(java.lang.String pattern,
Node[] atoms,
int ac,
BS bsSelected,
BS bsAromatic,
int flags) |
java.lang.String |
polyhedronToSmiles(Node center,
int[][] faces,
int atomCount,
javajs.util.P3[] points,
int flags,
java.lang.String details) |
java.lang.String |
reverseChirality(java.lang.String smiles) |
int areEqual(java.lang.String smiles1, java.lang.String smiles2) throws java.lang.Exception
java.lang.Exception
int[][] find(java.lang.String pattern, java.lang.String smiles, int flags) throws java.lang.Exception
java.lang.Exception
java.lang.String getLastException()
java.lang.String getMolecularFormula(java.lang.String pattern, boolean isSearch) throws java.lang.Exception
java.lang.Exception
java.lang.String getRelationship(java.lang.String smiles1, java.lang.String smiles2) throws java.lang.Exception
java.lang.Exception
java.lang.String reverseChirality(java.lang.String smiles) throws java.lang.Exception
java.lang.Exception
java.lang.String polyhedronToSmiles(Node center, int[][] faces, int atomCount, javajs.util.P3[] points, int flags, java.lang.String details) throws java.lang.Exception
java.lang.Exception
BS getSubstructureSet(java.lang.String pattern, Node[] atoms, int ac, BS bsSelected, int flags) throws java.lang.Exception
java.lang.Exception
BS[] getSubstructureSetArray(java.lang.String pattern, Node[] atoms, int ac, BS bsSelected, BS bsAromatic, int flags) throws java.lang.Exception
java.lang.Exception
int[][] getCorrelationMaps(java.lang.String pattern, Node[] atoms, int ac, BS bsSelected, int flags) throws java.lang.Exception
java.lang.Exception
void getMMFF94AtomTypes(java.lang.String[] smarts, Node[] atoms, int ac, BS bsSelected, javajs.util.Lst<BS> bitSets, javajs.util.Lst<BS>[] vRings) throws java.lang.Exception
java.lang.Exception
java.lang.String getSmiles(Node[] atoms, int ac, BS bsSelected, java.lang.String bioComment, int flags) throws java.lang.Exception
java.lang.Exception
java.lang.String cleanSmiles(java.lang.String smiles)