public void testItRespectsMaxRingSize() throws Exception {
finder.setMaximumRingSize(15);
Molecule brevetoxin = MoleculeKit.readMolfile(brevetoxinMolfile);
Collection<List<Atom>> rings = finder.findRings(brevetoxin);
int maxRingSize = 0;
for (List<Atom> ring : rings) {
if (ring.size() > maxRingSize) {
maxRingSize = ring.size();
}
}
assertEquals(15, maxRingSize - 1);
}
public void testItReturnsWithBrevetoxin() {
Molecule bt = MoleculeKit.readMolfile(brevetoxinMolfile);
fingerprinter.setMaximumRingSize(10);
fingerprinter.getFingerprint(bt);
}
