BCUT XML files

I'm testing different BCUT XML files. More specific I'm testing several BCUT type combinations. However, all the combinations give the same result as the first BCUT type stated in the xml file. I used example files from this site and included in the downloads.


For instance:





<BCUTDescriptors>


<BCUT Type="Polarizability" Lowest="2" Highest="2"/>


<BCUT Type="HBond" Lowest="2" Highest="2"/>


<BCUT Type="Charge" Lowest="2" Highest="2"/>


</BCUTDescriptors>





Give me the exact same result as:


<BCUTDescriptors>


<BCUT Type="Polarizability" Lowest="2" Highest="2"/>


</BCUTDescriptors>





I tried to find some more info on this in the documentation but the links to more specific explainations are correct within the documentation.


I will attach the xml files I tested. Maybe somebody else can confirm my finding?

The present implementation allows one bcut type per configuration. Thus, if you want to try HBond, this should be specified in the xml config with no further BCUT tags.





Future release of JChem will enable the use of several bcuts in one config. Until then please use separate config files for each types. You will find sample configuration files in the examples/config directory under your JChem installation directory.





HTH





Regards


Miklos

Hi Miklos,





Thanks for you amazing fast answer. I guess I was confused by the documentation. In the documentation there is an example how the standard burden descriptor is build up from the seperate once. It is shown as one xml file.





Thanks again,





Peter

Hi Peter,





please accept my apologies for the confusion the documentation caused. The example is apparently wrong.





It is our aim to enhance the program to be able to process the sample config file properly, however, if we don't manage it in the near future the documentation is going to be corrected.





Thank you for drawing my attention to this discrepancy.





Regrads,


Miklos