batistagroup / DirectMultiStepLinks
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
☆26Updated 2 months ago
Alternatives and similar repositories for DirectMultiStep
Users that are interested in DirectMultiStep are comparing it to the libraries listed below
Sorting:
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 5 months ago
- Code used to mine surfaces.☆24Updated 10 months ago
- ☆27Updated 2 years ago
- ☆29Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆13Updated 10 months ago
- ☆17Updated 3 years ago
- ☆38Updated 4 months ago
- ☆26Updated last year
- ☆19Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆16Updated last year
- Tools to train synthesis prediction models☆29Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- ☆17Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆17Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Enhanced Thompson Sampling☆11Updated 8 months ago
- ☆22Updated 2 years ago
- ☆53Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- ☆41Updated 9 months ago
- ☆56Updated last year
- ☆17Updated 3 years ago