/** * Assign non-planar, up and down labels to indicate tetrahedral configuration. Currently all * existing directional labels are removed before assigning new labels. * * @param container the structure to assign labels to * @return a container with assigned labels (currently the same as the input) * @throws IllegalArgumentException an atom had no 2D coordinates or labels could not be * assigned to a tetrahedral centre */ public static IAtomContainer assign(final IAtomContainer container) { GraphUtil.EdgeToBondMap edgeToBond = GraphUtil.EdgeToBondMap.withSpaceFor(container); new NonplanarBonds(container, GraphUtil.toAdjList(container, edgeToBond), edgeToBond); return container; }
/** * Assign non-planar, up and down labels to indicate tetrahedral configuration. Currently all * existing directional labels are removed before assigning new labels. * * @param container the structure to assign labels to * @return a container with assigned labels (currently the same as the input) * @throws IllegalArgumentException an atom had no 2D coordinates or labels could not be * assigned to a tetrahedral centre */ public static IAtomContainer assign(final IAtomContainer container) { GraphUtil.EdgeToBondMap edgeToBond = GraphUtil.EdgeToBondMap.withSpaceFor(container); new NonplanarBonds(container, GraphUtil.toAdjList(container, edgeToBond), edgeToBond); return container; }