awesome-panel / panel-chemistry
π§ͺπ π. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
β119Updated last year
Related projects β
Alternatives and complementary repositories for panel-chemistry
- Interactive molecule viewer for 2D structuresβ215Updated 11 months ago
- add-on to plotly which show molecule images on mouseover!β243Updated 7 months ago
- A Python library for structural cheminformaticsβ93Updated 9 months ago
- Molecular bloom filter toolβ112Updated 7 months ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)β119Updated 8 months ago
- βοΈ RDKit Python Wheels on PyPI. π» pip install rdkitβ131Updated last week
- Make a bunch of moleculesβ94Updated this week
- Chemical Structure Handling for Pandas DataFramesβ32Updated last year
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.jsβ75Updated 6 years ago
- Generate nice icons of molecules with a python scriptβ66Updated 6 months ago
- QSARtuna: QSAR model building with the optuna frameworkβ101Updated last month
- Natural language computational chemistry command line interface.β44Updated last year
- Experiments with expanded ensembles to explore chemical spaceβ181Updated 11 months ago
- Repository for the SCS Spring School on Digital Chemistryβ20Updated last year
- Python for chemoinformaticsβ108Updated 3 years ago
- Visualization tool for changing networksβ19Updated 6 years ago
- Explainer for black box models that predict molecule propertiesβ288Updated this week
- MoleculeKit: Your favorite molecule manipulation kitβ205Updated 3 weeks ago
- Deep-learning models for Drug Discovery and Quantum Chemistryβ27Updated 7 years ago
- The MinHashed Atom Pair fingerprint of radius 2β107Updated last year
- Graph neural network for predicting NMR chemical shiftsβ49Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netwβ¦β167Updated 2 years ago
- RDKit related blog posts, notebooks, and data.β121Updated 3 weeks ago
- RDKit Tools for the IPython Notebookβ45Updated 6 years ago
- β47Updated 5 months ago
- Extracting medicinal chemistry intuition via preference machine learningβ104Updated last year
- Simple package for fast molecular similarity searchesβ113Updated 2 weeks ago
- πΆοΈ An ecosystem in Python for working with the Biological Expression Language (BEL)β131Updated 4 months ago
- scikit-learn classes for molecular vectorization using RDKitβ120Updated this week
- Molecular filtering for drug discovery.β53Updated last week