diff options
| -rw-r--r-- | java/CdkDescriptors.java | 2 |
1 files changed, 2 insertions, 0 deletions
diff --git a/java/CdkDescriptors.java b/java/CdkDescriptors.java index 644e3d8..092e986 100644 --- a/java/CdkDescriptors.java +++ b/java/CdkDescriptors.java @@ -26,8 +26,10 @@ class CdkDescriptors { PrintWriter yaml = new PrintWriter(new FileWriter(args[0]+"cdk.yaml")); // parse 3d sdf from file and calculate descriptors IteratingMDLReader reader = new IteratingMDLReader( br, DefaultChemObjectBuilder.getInstance()); + int c = 0; while (reader.hasNext()) { try { + System.out.println("computing "+(args.length-1)+" descriptors for compound "+(++c)); IMolecule molecule = (IMolecule)reader.next(); engine.process(molecule); Map<Object,Object> properties = molecule.getProperties(); |