Dmytro Guzenko

Hi Daniel, Thank you for your interest! Sorry for late response, these are busy days for me. To address some of your questions I committed (very dirty) experimental code that...

Hi Daniel. Sorry for the wall of text. You did ask, so... First of all, there's no true superposition here. We were exploring ways to calculate descriptors based on Zernike...

Indeed. You calculate the moments up to a certain order (it doesn't need to be 20, we just used that number to compare to state of the art), concatenate averaged...

Hi Thorsten, The simplest way is to use InvariantNorm.compareInvariants, as in the example here: https://github.com/biocryst/biozernike/blob/bb21b6f59fce4ca82276d6d601df7ef38f74b849/src/test/java/org/rcsb/biozernike/DescriptorTest.java#L163C35-L163C35 It compares moments between a coordinate structure and an EM one, but comparing two PDB...

The descriptors are based on volumes (maps), so yeah you could use maps directly. There are a few things to keep in mind, resulting from the fact that my main...