Molecular descriptor calculation

Question

[krishavc92]

Hi All.

    Actually I run molecular descriptor calculation using padel software. This software what happean if i give below 1000 compounds it will run properly i want to calculate more than 1000 compounds i got this error. Any one help on this highly appreciated.

Thanks

org.jdesktop.application.Task failed SEVERE: padeldescriptor.PaDELDescriptorApp$StartTask@3978834b failed: java.lang.IllegalArgumentException: invalid range: min >= max java.lang.IllegalArgumentException: invalid range: min >= max at org.jdesktop.application.Task.setProgress(Task.java:661) at padeldescriptor.PaDELDescriptorApp$StartTask.doInBackground(Unknown Source) at org.jdesktop.swingworker.SwingWorker$1.call(Unknown Source) at java.util.concurrent.FutureTask.run(FutureTask.java:262) at org.jdesktop.swingworker.SwingWorker.run(Unknown Source) at java.util.concurrent.ThreadPoolExecutor.runWorker(ThreadPoolExecutor.java:1145) at java.util.concurrent.ThreadPoolExecutor$Worker.run(ThreadPoolExecutor.java:615) at java.lang.Thread.run(Thread.java:744)

Answer 1

[Bjoux]

what kind of molecular descriptor do you want to calculate? There are a lot of standard programs such as RDKit and pybel that can calculate many kinds of descriptors.

Answer 2

[krishavc92]

Actually like 1d and 2d,3d and topological molecular descriptors i want to calculate.