public class SmilesExt
extends java.lang.Object
| Modifier and Type | Field and Description |
|---|---|
private ScriptEval |
e |
private SmilesMatcherInterface |
sm |
| Constructor and Description |
|---|
SmilesExt() |
| Modifier and Type | Method and Description |
|---|---|
float[] |
getFlexFitList(javajs.util.BS bs1,
javajs.util.BS bs2,
java.lang.String smiles1,
boolean isSmarts) |
float |
getSmilesCorrelation(javajs.util.BS bsA,
javajs.util.BS bsB,
java.lang.String smiles,
javajs.util.Lst<javajs.util.P3> ptsA,
javajs.util.Lst<javajs.util.P3> ptsB,
javajs.util.M4 m4,
javajs.util.Lst<javajs.util.BS> vReturn,
boolean asMap,
int[][] mapSet,
javajs.util.P3 center,
boolean bestMap,
int flags)
The major interface to org.jmol.smiles, this method allows for a wide
variety of correlation functionality.
|
java.lang.Object |
getSmilesMatches(java.lang.String pattern,
java.lang.String smiles,
javajs.util.BS bsSelected,
javajs.util.BS bsMatch3D,
int flags,
boolean asOneBitset,
boolean firstMatchOnly) |
private static void |
getTorsions(Atom[] atoms,
int[][] bondMap,
float[][] diff,
int pt) |
SmilesExt |
init(java.lang.Object se) |
private ScriptEval e
private SmilesMatcherInterface sm
public SmilesExt init(java.lang.Object se)
public float getSmilesCorrelation(javajs.util.BS bsA,
javajs.util.BS bsB,
java.lang.String smiles,
javajs.util.Lst<javajs.util.P3> ptsA,
javajs.util.Lst<javajs.util.P3> ptsB,
javajs.util.M4 m4,
javajs.util.Lst<javajs.util.BS> vReturn,
boolean asMap,
int[][] mapSet,
javajs.util.P3 center,
boolean bestMap,
int flags)
throws ScriptException
bsA - bsB - smiles - ptsA - ptsB - m4 - vReturn - asMap - mapSet - center - bestMap - flags - ScriptExceptionpublic java.lang.Object getSmilesMatches(java.lang.String pattern,
java.lang.String smiles,
javajs.util.BS bsSelected,
javajs.util.BS bsMatch3D,
int flags,
boolean asOneBitset,
boolean firstMatchOnly)
throws ScriptException
pattern - esmiles - bsSelected - bsMatch3D - flags - asOneBitset - firstMatchOnly - ScriptExceptionpublic float[] getFlexFitList(javajs.util.BS bs1,
javajs.util.BS bs2,
java.lang.String smiles1,
boolean isSmarts)
throws ScriptException
ScriptExceptionprivate static void getTorsions(Atom[] atoms, int[][] bondMap, float[][] diff, int pt)