MSIonization
MSIonization is a Python package for predicting the optimal ionization mode with higher ionization efficiency for organic molecules from their SMILES representations.
Features
1- Predict the optimal ionization mode (positive or negative) from SMILES using a Support Vector Machine (SVM) model.
2- Performs applicability domain analysis.
3- Displays prediction probabilities for both classes.
4- GUI support for easy use.
5- Multiprocessing support.
6- Error handling for invalid SMILES.
Built With
-Python: Recommended version is python ≥3.9.21.
-Fingerprint calculation: RDKit 2022.09.5
-Machine Learning: Scikit-learn 1.6.0
-Applicability Domain: Based on calculating leverage.
Link for more information:
1 maintainer
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- Download URL: msionization-1.0.0-py3-none-any.whl
- Upload date:
- Size: 574.9 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via:
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