InfOmics / RILinks
RI is a general purpose algorithm for one-to-one exact subgraph isomorphism problem maintaining topological constraints.
☆20Updated 2 years ago
Alternatives and similar repositories for RI
Users that are interested in RI are comparing it to the libraries listed below
Sorting:
- A subgraph isomorphism algorithm.☆13Updated 4 years ago
- Isomorphism testing and automorphisms of graphs☆65Updated 9 months ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Updated 9 years ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Deep Molecular Dreaming☆26Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- ☆11Updated 3 years ago
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆25Updated 3 years ago
- Python package for generating Markov state models☆18Updated 2 years ago
- ☆11Updated 8 months ago
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆23Updated 3 years ago
- ☆34Updated 2 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆17Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Molecular Hypergraph Neural Network☆38Updated 11 months ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated 7 months ago
- Quantifying Pairwise Chemical Similarity for Polymers☆15Updated last year
- IUPAC SMILES+ Specification☆37Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆21Updated 3 weeks ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆39Updated 10 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated last year
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- A Fast Chemical Graph Generator☆82Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 3 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 last year
- A simple Lennard-Jones molecular dynamics software☆26Updated 11 months ago