PatWalters / interactive_plotsLinks
Interactive plots with chemical structures
☆15Updated 6 years ago
Alternatives and similar repositories for interactive_plots
Users that are interested in interactive_plots are comparing it to the libraries listed below
Sorting:
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- ☆27Updated 4 years ago
- ☆12Updated 7 years ago
- Molecular machine learning toolkit☆28Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Updated 6 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Updated 2 years ago
- ☆29Updated 2 years ago
- ☆26Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 weeks ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- ☆38Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆37Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- ☆29Updated 3 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆17Updated 2 years ago
- Chemical reaction data cleaning☆31Updated 3 years ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- ☆17Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago