PatWalters / interactive_plotsLinks
Interactive plots with chemical structures
☆15Updated 5 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:
- ☆27Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆12Updated 6 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 10 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 7 months ago
- ☆28Updated last year
- Resources for Learning Cheminformatics with the RDKit☆19Updated 6 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 10 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last week
- Chemical reaction data cleaning☆30Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13Updated 12 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆37Updated last year
- ☆34Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- cime public repository☆33Updated 2 years ago
- ☆12Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆12Updated 8 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆17Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year