vsa-explainer 0.2.0

vsa_explainer: A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, PEOE_VSA, EState_VSA, VSA_EState descriptor and atomic contributions

📌 Installation

pip install vsa_explainer

📌 Quick Usage

from vsa_explainer import visualize_vsa_contributions

# Highlight per-atom contributions to SMR_VSA7 and EState_VSA5
smiles = "C1CO[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)N=C2CN4CCC(CC4)C5=NC(=CC=C5)OCC6=C(C=C(C=C6)C#N)F"
visualize_vsa_contributions(smiles, ["SMR_VSA7", "EState_VSA5"])

• Draws an SVG of your molecule with atoms colored by their contribution to each selected VSA descriptor.
• Displays a table reporting per-atom values, contributions, and percentage of the total.

📌 Support

• SMR_VSA
  MOE-type descriptors using MR contributions and surface area contributions

• SlogP_VSA
  MOE-type descriptors using LogP contributions and surface area contributions

• PEOE_VSA
  MOE-type descriptors using partial charges and surface area contributions

• EState_VSA
  MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)

• VSA_EState
  MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)

📌 Contributing

1. Fork the repo
2. Create your feature branch (git checkout -b feature/YourFeature)
3. Commit your changes (git commit -m "Add feature")
4. Push to the branch (git push origin feature/YourFeature)
5. Open a Pull Request

📌 License

Released under the MIT License. See LICENSE for details.

✨ Enjoy exploring molecular surface areas with vsa_explainer!