problem reporting hbonds using cxcalc

cxcalc -S acceptorsitecount acceptorcount donorsitecount donorcount test.sdf





generates only two tags in the sdf file:





> <ACCCOUNT>


3





> <DONCOUNT>


2





but four tags are expected.





Calculator, (C) 1998-2008 ChemAxon Ltd.


version 5.0.3





Lidio

Hi,





It is a bug. The default SDF tag name for acceptorsitecount and acceptorcount calculations is the same (ACCCOUNT), and also donorsitecount and donorcount calculations have same SDF tag name (DONCOUNT) in the config file. We will correct it.





Until we correct it you can create your own config file and specify SDF tag names you like. See the manual how to do this.


Here is an example. Copy the attached calc.properties file to the marvin/plugins (or jchem/plugins) directory, and you will get the following result when you run the calculation:

Code:

>  <ACCEPTOR_SITE_COUNT> 5 >  <ACCEPTOR_COUNT> 4 >  <DONOR_SITE_COUNT> 3 >  <DONOR_COUNT> 3

Zsolt