diff options
Diffstat (limited to 'java/ApplyCDKDescriptors.java')
| -rw-r--r-- | java/ApplyCDKDescriptors.java | 12 |
1 files changed, 8 insertions, 4 deletions
diff --git a/java/ApplyCDKDescriptors.java b/java/ApplyCDKDescriptors.java index 4a4bd8f..f872026 100644 --- a/java/ApplyCDKDescriptors.java +++ b/java/ApplyCDKDescriptors.java @@ -58,14 +58,14 @@ public class ApplyCDKDescriptors //{ // String inpath = "hamster_3d.sdf"; // String outpath = "hamster_desc.csv"; - // getDescriptorCSV(inpath,outpath,"KappaShapeIndicesDescriptor"); + // getDescriptorCSV(inpath,outpath,""); //} public static void getDescriptorCSV(String sdfInputPath, String csvOutputPath, String descNamesStr) throws java.io.IOException { List<IMolecule> mols = readMolecules(sdfInputPath); - System.out.println("read " + mols.size() + " compounds"); + System.err.println("read " + mols.size() + " compounds"); List<IDescriptor> descriptors = ENGINE.getDescriptorInstances(); - System.out.println("found " + descriptors.size() + " descriptors"); + System.err.println("found " + descriptors.size() + " descriptors"); List<String> descNames = Arrays.asList(descNamesStr.split(",")); ArrayList<String> colNames = new ArrayList<String>(); @@ -75,9 +75,13 @@ public class ApplyCDKDescriptors continue; String tname = desc.getClass().getName(); String[] tnamebits = tname.split("\\."); - if (!descNames.contains(tnamebits[tnamebits.length-1])) + tname = tnamebits[tnamebits.length-1]; + if ((descNamesStr.length()>0) && (!descNames.contains(tname))) continue; String[] colNamesArr = desc.getDescriptorNames(); + for (int idx=0; idx<colNamesArr.length; idx++) { + colNamesArr[idx] = tname + "-" + colNamesArr[idx]; + } colNames.addAll(Arrays.asList(colNamesArr)); List<Double[]> valuesList = computeLists(mols, (IMolecularDescriptor) desc); values.addAll(valuesList); |