Jan Weinreich

Privacy preserving prediction of molecular properties

12

Category: `Application` **Overview** We at VaultChem, a startup combining encryption and chemistry, aim to use Zamas `Concrete ML` library for FHE inference of molecular properties. Consider a scenario where pharma...

all packages installed but get: `AttributeError: module 'scipy.stats' has no attribute 'gibrat'. Did you mean: 'gilbrat'?` comes from `site-packages/descriptastorus/descriptors/rdNormalizedDescriptors.py` ``` ogger = logging.getLogger("descriptastorus") cdfs = {} for name, (dist, params,...

TODO (for me :) )

7

If useful can add benchmarks on regression on barriers (TS) on several datasets (such as those in https://zenodo.org/record/6937747)

oechem dependence

5

i have set `export CHEMPACK=RDKIT` but i still get ``` genamon -k 6 "Cc1ccccc1" -- now excuting /Users/jan/projects/aqml/bin/genamon -k 6 Cc1ccccc1 #Mid 1 Cc1ccccc1 LICENSE: Could not open license file...

fixed missing dependencies and make numpy 2 compatible

1

Hey bing tried to run it with python 3.12 meaning numpy 2 which broke the code. just in case this seems to fix it. there is also one package cml...