diff --git a/src/main/java/com/actelion/research/chem/descriptor/DescriptorWeightsHelper.java b/src/main/java/com/actelion/research/chem/descriptor/DescriptorWeightsHelper.java index 7d725c6f..2d8148fb 100644 --- a/src/main/java/com/actelion/research/chem/descriptor/DescriptorWeightsHelper.java +++ b/src/main/java/com/actelion/research/chem/descriptor/DescriptorWeightsHelper.java @@ -65,17 +65,6 @@ public DescriptorWeightsHelper() { int [] weights = calcWeightLabels(liSubGraphIndices, molecule3D); return weights; } - public int [] deriveWeightLabelsPheSA(PheSAMolecule queryPheSA) { - - - for (PPGaussian ppGaussian : queryPheSA.getVolumes().get(0).getPPGaussians()) { - - } - - return null; - } - - /** * - End standing pp points are set mandatory. @@ -86,8 +75,7 @@ public DescriptorWeightsHelper() { */ public static int [] calcWeightLabels(List liSubGraphIndices, Molecule3D molecule3D){ - int [] weights = new int[molecule3D.getAtoms()]; - Arrays.fill(weights, DescriptorWeightsHelper.LABEL_WEIGHT_NORMAL); + int [] weights = getBasisWeightLabels(molecule3D); for (int i = 0; i < liSubGraphIndices.size(); i++) { SubGraphIndices sgi = liSubGraphIndices.get(i); @@ -110,6 +98,12 @@ public DescriptorWeightsHelper() { return weights; } + public static int [] getBasisWeightLabels(Molecule3D molecule3D){ + int [] weights = new int[molecule3D.getAtoms()]; + Arrays.fill(weights, DescriptorWeightsHelper.LABEL_WEIGHT_NORMAL); + return weights; + } + public static int [] mergeWeightLabels(int[] arrWeightLabel, int[] arrWeightLabelUser) { if(arrWeightLabel.length!= arrWeightLabelUser.length){