public class FilterCatalog
extends java.lang.Object
FilterCatalog catalog = new FilterCatalog(
FilterCatalogParams.FilterCatalogs.PAINS_A);
// go through a mol supplier
while (!molSupplier.atEnd()) {
ROMol m = suppl.next();
FilterCatalogEntry_Vect matches = catalog.getMatches(mol);
if( matches.size() ) {
// reject -- get descriptions of rejection
for (int entryIdx = 0; entryIdx < matches.size(); ++entryIdx) {
entry = matches.get(entryIdx);
String description = entry.getDescription(); // why
// optional properties
String reference = entry.getProp("Reference");
String scope = entry.getProp("Scope");
}
}
else {
// accept
}
}
Modifier and Type | Field and Description |
---|---|
protected boolean |
swigCMemOwn |
Modifier | Constructor and Description |
---|---|
|
FilterCatalog() |
|
FilterCatalog(FilterCatalog rhs) |
|
FilterCatalog(FilterCatalogParams.FilterCatalogs catalogs) |
|
FilterCatalog(FilterCatalogParams params) |
protected |
FilterCatalog(long cPtr,
boolean cMemoryOwn) |
|
FilterCatalog(java.lang.String binStr) |
|
FilterCatalog(UChar_Vect data) |
Modifier and Type | Method and Description |
---|---|
long |
addEntry(FilterCatalogEntry entry) |
boolean |
canSerialize() |
void |
delete() |
static FilterCatalog |
Deserialize(byte[] b) |
protected void |
finalize() |
protected static long |
getCPtr(FilterCatalog obj) |
FilterCatalogEntry |
getEntry(long idx) |
FilterMatch_Vect |
getFilterMatches(ROMol mol) |
FilterCatalogEntry |
getFirstMatch(ROMol mol) |
long |
getIdxForEntry(FilterCatalogEntry entry) |
FilterCatalogEntry_Vect |
getMatches(ROMol mol) |
long |
getNumEntries() |
boolean |
hasMatch(ROMol mol) |
boolean |
removeEntry(FilterCatalogEntry entry) |
byte[] |
Serialize() |
protected FilterCatalog(long cPtr, boolean cMemoryOwn)
public FilterCatalog()
public FilterCatalog(FilterCatalogParams.FilterCatalogs catalogs)
public FilterCatalog(FilterCatalogParams params)
public FilterCatalog(FilterCatalog rhs)
public FilterCatalog(java.lang.String binStr)
public FilterCatalog(UChar_Vect data)
protected static long getCPtr(FilterCatalog obj)
protected void finalize()
finalize
in class java.lang.Object
public void delete()
public static FilterCatalog Deserialize(byte[] b)
public byte[] Serialize()
public long getNumEntries()
public boolean hasMatch(ROMol mol)
public FilterMatch_Vect getFilterMatches(ROMol mol)
public boolean canSerialize()
public FilterCatalogEntry getFirstMatch(ROMol mol)
public FilterCatalogEntry_Vect getMatches(ROMol mol)
public long addEntry(FilterCatalogEntry entry)
public boolean removeEntry(FilterCatalogEntry entry)
public FilterCatalogEntry getEntry(long idx)
public long getIdxForEntry(FilterCatalogEntry entry)