Metadata-Version: 2.1
Name: FCD
Version: 1.1
Summary: Fréchet ChEMNet Distance
Home-page: https://github.com/bioinf-jku/FCD
Author: 
Author-email: 
License: LGPLv3
Description: # Fréchet ChemNet Distance
        
        Code for the paper "Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery"
        [JCIM](https://pubs.acs.org/doi/10.1021/acs.jcim.8b00234) /
        [ArXiv](https://arxiv.org/abs/1803.09518)
        
        
        ## Installation
        You can install the FCD using
        ```
        pip install fcd
        ```
        
        rdkit is best install via conda
        ```
        conda install rdkit -c rdkit
        ```
        
        # Requirements
        ```
        python>3<3.8
        numpy
        tensorflow>1.8
        keras>2.1
        scipy
        ```
        rdkit is causing troubles with python3.8 for me. You might wanna opt for 3.7.
        For the effect of versions on results see `tests/test_results.csv`.
        Using the current versions of tensorflow (2.1.0) and keras (2.3.1) results differ from previous versions but
        are probably negligible.
        
        
        ## Version 1.1 changes
        - Got rid of unneeded imports
        - `load_ref_model` doesn't need an argument any more to load a model.
        - `canonical` and `canonical_smiles` now return `None` for invalid smiles.
        - Added `get_fcd` as a quick way to get a the fcd score from two lists of smiles.
Platform: UNKNOWN
Description-Content-Type: text/markdown
Provides-Extra: rdkit
