volkamerlab/TeachOpenCADD: Add conda environment file (yml) and update existing talktorials
Dominique Sydow, Gregory A. Landrum, morgeral, Volkamer Lab · Zenodo (CERN European Organization for Nuclear Research) · 2019
NEW Conda yml file is provided to ensure an easy and quick setup of an environment containing all required packages IMPROVEMENTS Use new RDKit function to generate fingerprints (http://rdkit.org/docs/source/rdkit.Chem.rdFingerprintGenerator.html) T4: scatter plots added, comparing similarity values based on different fingerprints (Morgan/MACCS) and different similarity measures (Tanimoto/Dice) Add and clearify explanatory text FIXES Typos fixed Style/formatting inconsistencies removed