pfnet-research / step-wise-chemical-synthesis-predictionLinks
A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction
☆20Updated 5 years ago
Alternatives and similar repositories for step-wise-chemical-synthesis-prediction
Users that are interested in step-wise-chemical-synthesis-prediction are comparing it to the libraries listed below
Sorting:
- 2018 RDKit UGM☆14Updated 6 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- ☆11Updated last year
- ☆31Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- ☆16Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- ☆31Updated 2 months ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆20Updated 10 months ago
- ☆28Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆16Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆38Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆29Updated last month
- Utilities for interacting with PubChem☆17Updated 10 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month