Help on using Jarp and Ward

User 5c4d96ff1b

08-12-2008 18:10:25


I am a new in using JChem and have absolutely no idea on how to go about using it.

1. I have an sdf file. Can I use sdf file for clustering instead of MS Access or other databases? SDF files work for cxcalc so I was just wondering.

2. How do I do clustering with for example, logP, using jarp and ward? I mean I am asking for what the syntax should be.

Thank you so much

ChemAxon efa1591b5a

11-12-2008 09:54:27


1. The JKlustor user manual is a good starting point, it provides some typical examples, among them the use of SDFiles to input structures:, Example #6 appears to be the most relevant for you, and in perhaps #7 should suit your needs.

2. Check the --dimensions parameter ( Values need to be provided in a plane text file, one line per object, values are separated by space or tab characters (see Same applies for Ward.