Prediction of Promiscuity Cliffs Using Machine Learning
| Main Authors: | Blaschke, Thomas, Feldmann, Christian, Bajorath, Jürgen |
|---|---|
| Format: | info Lainnya Journal |
| Bahasa: | eng |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/4013954 |
Daftar Isi:
- This download contains the datasets and the code used for the publication "Prediction of Promiscuity Cliffs Using Machine Learning". To reproduce the results please extract the zip file and setup a python environment using Anaconda. To create a python environment run the following command: conda env create -f environment.yml To reproduce the results run conda activate rdkit bash run_experiments.sh python run_svm_feature_elimination.py