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:
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆27Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- Resources for Learning Cheminformatics with the RDKit☆18Updated 6 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Molecular machine learning toolkit☆28Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- Computational Chemistry☆22Updated last month
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆28Updated last year
- ☆25Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆37Updated 3 years ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆11Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago