frnsys / retrosynthesis_plannerLinks
Retrosynthesis planner
☆59Updated 4 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:
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆37Updated 4 years ago
- ☆56Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆66Updated 5 years ago
- ☆28Updated 2 years ago
- ☆73Updated 2 years ago
- ☆38Updated 4 years ago
- ☆21Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- ☆125Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- ☆30Updated 2 years ago
- ☆45Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆25Updated 5 years ago
- ☆56Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago