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Python 3.7.x
- library RDKIT on docker
- numpy, scipy
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R > 3.6
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From personal scripts
- QSAR R scripts from github => https://github.com/ABorrel/QSAR-QSPR
- Toolbox R => https://github.com/ABorrel/R_toolbox
- CompDesc library (pip install -i https://test.pypi.org/simple/ CompDesc)
Add function to merge QSAR model from undersamplingSOM add descriptors significance- Build external dataset on chembl for active chemicals on herg
- merge AD scripts with the QSAR-QSPR scripts
- split the main script by dataset
- 08-6-20: Unsupervised analysis
- 10-6-20: Add QSAR-QSPR model builder
- 16-6-20: merge models from different machine learning
- 1-7-20: Fix error in R runner
- 6-7-20: correct SOM when apply
- 15-7-20: Add AD computation
- 7-8-20: fix AD for figure and push clustering
- 31-8-20: add model regression
- 05-10-20: change hyperparameter for regression modeling
- 16-9-20: Fix error with modeling
- 11-01-21: Add descriptor computation for NN comparison