MolUtil
Published:
MolUtil
- Molecular standardization
- Molecular representation: 4 descriptors and 16 fingerprints
- Chemical space visualization
- Statistical test for decision making: which type of fingerprint is suitable or reference compound that enhance performance
- Ensemble learning: stacking technique
Tanimoto similarity
\[T _{c}(A,B) = \frac{c}{a+b-c}\]- a: number of features present in molecule A
- b: number of features present in molecule B
- c: number of features shared by molecules A and B
Requirements
This module requires the following modules:
Installation
Clone this repository to use
Note
Updating…
Contributing
Please visit the MolUtil repository. Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change. Please make sure to update tests as appropriate.