kheyer / Deep-SynthesisLinks
A deep learning framework for predicting chemical synthesis
☆23Updated 10 months ago
Alternatives and similar repositories for Deep-Synthesis
Users that are interested in Deep-Synthesis are comparing it to the libraries listed below
Sorting:
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 6 months ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- ☆31Updated 6 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆13Updated 2 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- ☆21Updated 4 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- ☆11Updated 6 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Updated 4 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 4 years ago
- AstraZeneca add-ons to Orange.☆22Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Updated 5 years ago
- ☆16Updated 2 years ago
- ☆28Updated 2 years ago
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- Make valid molecular graphs!☆22Updated last year
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆20Updated 7 years ago