frnsys / retrosynthesis_plannerLinks
Retrosynthesis planner
☆62Updated 5 years ago
Alternatives and similar repositories for retrosynthesis_planner
Users that are interested in retrosynthesis_planner are comparing it to the libraries listed below
Sorting:
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- ☆67Updated 5 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆23Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆25Updated 6 years ago
- ☆41Updated 5 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆66Updated 6 years ago
- Novel molecules from a reference shape!☆82Updated last year
- ☆56Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated 2 years ago
- ☆38Updated 5 years ago
- Kinase-focused fragment library☆67Updated this week
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆52Updated last week
- Python for chemoinformatics☆52Updated 6 years ago
- ☆47Updated 5 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Synthetic Bayesian Classification☆47Updated 5 years ago
- ☆76Updated 3 years ago