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https://github.com/cmwoodley/gp_qsar_notebooks

Notebooks outlining use of GP_QSAR for model building and compound selection.

https://github.com/cmwoodley/gp_qsar_notebooks

Science Score: 13.0%

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    Low similarity (5.6%) to scientific vocabulary
Last synced: 10 months ago · JSON representation

Repository

Notebooks outlining use of GP_QSAR for model building and compound selection.

Basic Info
  • Host: GitHub
  • Owner: cmwoodley
  • Language: Jupyter Notebook
  • Default Branch: main
  • Size: 84.5 MB
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created over 1 year ago · Last pushed over 1 year ago
Metadata Files
Readme

README.md

Example notebooks for training models using GP_qsar and using the in-build active learning methods

Installation instructions

These notebooks depend on REINVENT4 and GP_QSAR. These notebooks and environment have only been tested in WSL2 in Windows11

  1. Create Conda environment conda create -n gp_qsar python==3.10.15 conda activate gp_qsar

  2. Clone and install REINVENT4 Instructions provided at the REINVENT4 repository

  3. Clone and install GPQSAR ``` git clone https://github.com/cmwoodley/GPqsar.git cd GP_qsar pip install . ```

  4. Install further dependencies conda install ipykernel

Owner

  • Login: cmwoodley
  • Kind: user

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