Open ammar257ammar opened 4 years ago
The values for EnergyBandDescriptor
come from the article, IIRC, while for the other two I have taken them from the article but also recalculated and added values for metal oxides not in the article. I guess we have to calculate them for your two.
Can you please send me the related article to see how the descriptor is calculated and do it for my compounds?
Now, these things should actually be provided by the ontology annotation and Blue Obelisk descriptor ontology, see https://link.springer.com/article/10.1186/1758-2946-3-37 But then the JavaDoc should also actually give the ontology annotation, which it currently does not seem to.
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