kaist-amsg / LocalRetro
Retrosynthesis prediction for organic molecules with LocalRetro
☆82Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for LocalRetro
- ☆52Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆70Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆55Updated last year
- graph generative model for molecule☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- ☆61Updated 5 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆93Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- ☆117Updated 2 years ago
- ☆18Updated last year
- ☆29Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- ☆56Updated 7 months ago
- 3D_Molecular_Generation☆76Updated last year
- ☆23Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆71Updated last year
- ☆24Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆148Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year