Published March 21, 2019
| Version v1.2.0
Software
Open
volkamerlab/TeachOpenCADD: Add conda environment file (yml) and update existing talktorials
Creators
- 1. In silico toxicology and structural bioinformatics group at Charité
Description
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
Files
volkamerlab/TeachOpenCADD-v1.2.0.zip
Files
(17.8 MB)
Name | Size | Download all |
---|---|---|
md5:86288cf85e085bec887a8c7d8ca1bda5
|
17.8 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/volkamerlab/TeachOpenCADD/tree/v1.2.0 (URL)