wangxr0526 / ParrotLinks
Implementation of reaction condition prediction with Parrot
☆18Updated 2 years ago
Alternatives and similar repositories for Parrot
Users that are interested in Parrot are comparing it to the libraries listed below
Sorting:
- ☆26Updated last year
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated 2 years ago
- ☆28Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆23Updated 5 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- ☆23Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Tools to train synthesis prediction models☆29Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- ☆56Updated last year
- ☆15Updated 3 years ago
- ☆22Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 3 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- ☆17Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆26Updated 3 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago