I tried with atom assignment ant aromaticity check also but not able to get
correct output.
I am providing my code with this mail please help me out.
Thanks in advance!
package newpackage;
import java.awt.Component;
import java.io.FileNotFoundException;
import java.io.FileReader;
import
You're call aromaticity on a compound and then discarding it and a
different point of the code. You should load your compounds into memory as
the table model.
mol = (IAtomContainer)mdlreader.next();
// aromaticity perception goes here
dr = (DoubleResult)weight.calculate(mol).getValue();
J
Now I am using CDK 1.5.10, even though I am getting the same output for the
XlogP.
I don't think so John that version is problem, because I am getting similar
output for XlogP calculation with all the versions.
But when I am calculating same descriptor with CDK Descriptor Calculator
GUI output is
Ah right, yes Rahul the latest version for CDK is 1.5.10 (use Maven
central).
J
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does your code assign atom types and aromaticity? See line 169 onwards in
https://github.com/rajarshi/cdkdescui/blob/master/src/main/java/net/guha/apps/cdkdesc/DescriptorSwingWorker.java
On Tue, May 12, 2015 at 7:37 AM, rahul singh gurjar
singhgurjarra...@gmail.com wrote:
Now I am using CDK
No it is not assigned in my code, does it needed for descriptor calculation.
Rahul Singh Gurjar
M.S. (Pharm),
Department Of Pharmacoinformatics,
NIPER, S.A.S. Nagar, Mohali,
Punjab, India.
Mail ID : singhgurjarra...@gmail.com
Contact : +91 7814192659
On Tue, May 12, 2015 at 5:11 PM,
Thank you very much! John it works.
Now I am on right way.
I really appreciate you people for your kind support and timely reply.
BR
Rahul
Rahul Singh Gurjar
M.S. (Pharm),
Department Of Pharmacoinformatics,
NIPER, S.A.S. Nagar, Mohali,
Punjab, India.
Mail ID : singhgurjarra...@gmail.com
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