truejulosdu13 / NiCOlitLinks
Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
☆14Updated 2 years ago
Alternatives and similar repositories for NiCOlit
Users that are interested in NiCOlit are comparing it to the libraries listed below
Sorting:
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆30Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Generate images of molecules and their properties for use in presentations and reports☆43Updated 3 years ago
- Deep learning for compound price prediction☆19Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆37Updated 2 years ago
- Synthesis generative model☆47Updated 4 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 11 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Graph-based generative model☆25Updated 6 years ago
- fastsolv python package, website, and paper code☆31Updated this week
- ☆20Updated 2 years ago
- GraphRXN☆29Updated 2 years ago
- ☆28Updated last year
- Computational Chemistry☆22Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Quick and dirty protonation☆16Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago