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