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
- ☆16Updated last year
- ☆14Updated 3 years ago
- ☆28Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆17Updated 2 years ago
- ☆12Updated 6 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆11Updated 4 months ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- ☆12Updated 6 years ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆26Updated 6 months ago
- ☆13Updated 4 years ago
- ☆17Updated 4 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆20Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆20Updated 4 years ago