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BCUTs
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Evert

Joined: 02 May 2013
Posts: 162

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Link to postPosted: Fri May 09, 2014 12:42 pmPost subject: BCUTs Reply with quote

Hi,

I'm trying to calculate BCUT descriptors on an SD file  (JChem 6.2.2, Windows 7) using the following command:

generatemd c input.sdf -k BCUT -c config.xml -o output.txt

The config .xml file looks like this, taken straight from your web site:

<BCUTDescriptors>
        <BCUT Type="Charge" Lowest="1" Highest="1" />
        <BCUT Type="Polarizability" Lowest="1" Highest="1" />
        <BCUT Type="HBond" Lowest="1" Highest="1" />
</BCUTDescriptors>

If I run the command, nothing happens, I just get 'Check configuration fil config.xml'.

Please advice.

Kind regards,

Evert

László
ChemAxon personnel
Joined: 14 Jan 2011
Posts: 78

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Link to postPosted: Fri May 09, 2014 4:38 pmPost subject: Reply with quote

Hi,

An example BCUT descriptor configuration is available in your JCHEM directory (examples/config/bcut.xml) or use the following link:
http://www.chemaxon.com/jchem/examples/config/bcut.xml

See the attached config file with your settings.

Best regards,
Laszlo

Evert

Joined: 02 May 2013
Posts: 162

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Link to postPosted: Tue May 13, 2014 2:10 pmPost subject: Reply with quote

Hi again,

It works with this bcut-example.xml file, sort of, but I first get an error message:

Too many arguments after -k, ignored

The calculation runs to its end, and 4 BCUT values rather than 6 are calculated for each compound.

Regards, Evert

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Fri Jun 06, 2014 12:06 pmPost subject: BCUT descriptor issue Reply with quote

Hi evehom, 

Sorry for the late answer. The behaviour of the BCUT calculation you reported is a real issue, and we are investigating it further.

We will come back to you soon with a solution.

Best regards,

Daniel 

László
ChemAxon personnel
Joined: 14 Jan 2011
Posts: 78

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Link to postPosted: Fri Jun 13, 2014 9:12 amPost subject: Reply with quote

Hi,

We have fixed this issue. The fix will be available in the next major release.

Best regards,
Laszlo

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