theplatypus / scott
Scott is a python library to compute, for any fully-labelled (edge and node) graph, a canonical tree representative of its isomorphism class, that can be derived into a canonical trace (string) or adjacency matrix
☆19Updated last week
Related projects: ⓘ
- Make valid molecular graphs!☆22Updated 6 months ago
- BayesOpt + LIFT☆64Updated this week
- Machine learning for molecules workshop 2022☆14Updated last year
- ☆13Updated 5 months ago
- Data visualizations for biomolecular dynamics☆17Updated 5 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆38Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆34Updated last year
- An experimental package for deep learning for molecular docking☆20Updated 4 years ago
- Automatic generation of reviews of scientific papers☆29Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆11Updated 2 months ago
- Implementation of the Paper: "Parameterized Hypercomplex Graph Neural Networks for Graph Classification" by Tuan Le, Marco Bertolini, Fra…☆31Updated 3 years ago
- Repository for Autobahn: Automorphism Based Graph Neural Networks☆30Updated 2 years ago
- Python framework for multi-parameter optimization and evaluation of protein folding models☆16Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- ☆12Updated 9 years ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆12Updated 2 months ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆43Updated last year
- Natural language computational chemistry command line interface.☆44Updated last year
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆28Updated last year
- A molecule generation benchmarking platform☆13Updated 6 years ago
- ☆37Updated this week
- GNN enabled surrogate modeling for chemical docking☆13Updated last year
- ☆28Updated 2 months ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 3 years ago
- A Pythonic wrapper for the scientific journal, including Nature, Science, ScienceDirect, Wiley, ACS publication, RSC publication and so o…☆19Updated 4 years ago
- A complete waste of time☆14Updated last year
- ANN based NMR peak picker☆16Updated last week
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accel…☆14Updated last week
- Shows some of the ways molecule generation and optimization can go wrong☆14Updated last year