MolecularAI / aizynthtrainLinks
Tools to train synthesis prediction models
☆28Updated last year
Alternatives and similar repositories for aizynthtrain
Users that are interested in aizynthtrain are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆58Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆27Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- ☆25Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆34Updated 4 months ago
- ☆55Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated 11 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- ☆21Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- ☆28Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- SMARTS sanitization☆31Updated 4 months ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆21Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year