Coughy1991 / Reaction_condition_recommendation
Code for training machine learning model for reaction condition prediction
☆37Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for Reaction_condition_recommendation
- ☆44Updated 4 years ago
- Thompson Sampling☆52Updated last month
- ☆55Updated last year
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Open-source tool for synthons-based library design.☆69Updated last year
- ☆21Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆71Updated last year
- ☆18Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- ☆25Updated 4 years ago
- ☆18Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆38Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 8 months ago
- Multi-instance ML for ligand bioactivity prediction☆54Updated 3 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Python for chemoinformatics☆50Updated 5 years ago
- Kinase-focused fragment library☆64Updated 2 weeks ago