WJmodels / CMGNetLinks
☆12Updated 3 years ago
Alternatives and similar repositories for CMGNet
Users that are interested in CMGNet are comparing it to the libraries listed below
Sorting:
- ☆13Updated 6 years ago
- ☆13Updated 4 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated 2 years ago
- NMR structure elucidation☆14Updated 5 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆24Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆28Updated last year
- ☆17Updated 4 years ago
- ☆12Updated 7 years ago
- Official repository for multitask deep learning models.☆20Updated 4 years ago
- ☆17Updated 2 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Updated 2 years ago
- ☆11Updated 6 years ago
- ☆11Updated 3 years ago
- ☆20Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- ☆21Updated 2 years ago
- ☆16Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- A Python toolbox to work with molecular similarity☆43Updated 2 months ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- This package is a python warpper for CFM-ID☆13Updated 3 years ago