croningp / reaction_learningLinks
☆22Updated 6 years ago
Alternatives and similar repositories for reaction_learning
Users that are interested in reaction_learning are comparing it to the libraries listed below
Sorting:
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- ☆31Updated 3 years ago
- ☆12Updated 7 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Updated 4 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Updated 6 years ago
- ☆29Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Updated 7 months ago
- ☆15Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- ☆16Updated 2 years ago
- ☆16Updated last year
- Graph neural network for predicting NMR chemical shifts☆54Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- ☆18Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆21Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- ☆17Updated 4 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- Useful functions for working with small molecules☆57Updated 4 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆14Updated last year