enanomapper / nanojava Goto Github PK

For Java 19.

Dear Egon,

I am trying to apply NanoJava descriptor calculation on Gold oxide and Silver oxide nano particles. I made a CML XML file containing both of them (please see the attachment). When I run the calculation against this file, I get NaN for both the ZetaPotentialDescriptor and ParticleSizeDescriptor. Knowing that these values are already provided in the XML file under the corresponding ontology term.
oxides.zip

Thank you

Dear Egon,

I am trying to apply NanoJava descriptor calculation on Gold oxide and Silver oxide nano particles. I made a CML XML file containing both of them (please see the attachment)

There are 11 descriptors in NanoJava, 3 of them contains hard coded values for metal oxide descriptors which don't include Au/Ag so these descriptors can not be generated for our nanoparticles, and there descriptors are:

1- EnergyBandDescriptor: no support for Au and Ag
2- HeatOfFormation: no support for Au and Ag
3- HeatOfFormationMopac2012: no support for Au and Ag

oxides.zip

Thank you

@ammar257ammar, can you plz update the Dockerfile, so that it no longer has to do the trick to get jQUDT from GitHub, but just from Maven Central? See the updated pom.xml.