I would like to access the numeric values of fingerprints, for instance to do some data analysis. I have been able to do this on newly created images by following a tutorial on the website ("Examining Fingerprints", which creates new images, creates the associated fingerprints (Gaussian), and extracts the information to create bar plots). However, I want to do this on already generated fingerprints. I have the ampdb database with my historic fingerprints (with associated "loose" folder, which contains individual files for each fingerprint of interest), but I am having trouble loading it. Ideally, i would want a way to do something like:
-perform operations on the individual fingerprints on each atom: fp=descriptor.fingerprints[hash]
I haven't been able to load properly. Is there a way to do this (load ampdb files in order to work with associated numeric fingerprint data)? In the documentation, the majority of commands load databases in order to retrain models, not load to do data analysis on the raw fingerprint data.
I hope this makes sense! Thanks in advanced for your help!