gmum / metstab-shapLinks
Analyse metabolic stability predictions using SHapley Additive exPlanations.
☆11Updated 2 years ago
Alternatives and similar repositories for metstab-shap
Users that are interested in metstab-shap are comparing it to the libraries listed below
Sorting:
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- ☆22Updated last year
- ☆11Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ☆16Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆10Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- Paper for release☆11Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆10Updated 6 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- ☆11Updated 6 years ago
- ☆13Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- Drug-Likeness☆16Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- ☆13Updated 6 months ago
- ☆11Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago
- ☆14Updated 3 years ago
- ☆10Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago