コード例 #1
0
  /**
   * Recognise the cyclic carbohydrate projections.
   *
   * @param projections the types of projections to recognise
   * @return recognised stereocenters
   */
  List<IStereoElement> recognise(Set<Projection> projections) {

    if (!projections.contains(Projection.Haworth) && !projections.contains(Projection.Chair))
      return Collections.emptyList();

    List<IStereoElement> elements = new ArrayList<IStereoElement>();

    RingSearch ringSearch = new RingSearch(container, graph);
    for (int[] isolated : ringSearch.isolated()) {

      if (isolated.length < 5 || isolated.length > 7) continue;

      int[] cycle = Arrays.copyOf(GraphUtil.cycle(graph, isolated), isolated.length);

      Point2d[] points = coordinatesOfCycle(cycle, container);
      Turn[] turns = turns(points);
      WoundProjection projection = WoundProjection.ofTurns(turns);

      if (!projections.contains(projection.projection)) continue;

      // ring is not aligned correctly for haworth
      if (projection.projection == Projection.Haworth && !checkHaworthAlignment(points)) continue;

      final Point2d horizontalXy = horizontalOffset(points, turns, projection.projection);

      // near vertical, should also flag as potentially ambiguous
      if (1 - Math.abs(horizontalXy.y) < QUART_CARDINALITY_THRESHOLD) continue;

      int[] above = cycle.clone();
      int[] below = cycle.clone();

      if (!assignSubstituents(cycle, above, below, projection, horizontalXy)) continue;

      elements.addAll(newTetrahedralCenters(cycle, above, below, projection));
    }

    return elements;
  }
コード例 #2
0
ファイル: ComponentGrouping.java プロジェクト: jaypat87/cdk
 /**
  * Create a predicate to match components for the provided query and target. The target is
  * converted to an adjacency list ({@link GraphUtil#toAdjList(IAtomContainer)}) and the query
  * components extracted from the property {@link #KEY} in the query.
  *
  * @param query query structure
  * @param target target structure
  */
 public ComponentGrouping(IAtomContainer query, IAtomContainer target) {
   this(query, GraphUtil.toAdjList(target));
 }