kheyer / Deep-SynthesisLinks
A deep learning framework for predicting chemical synthesis
☆26Updated last year
Alternatives and similar repositories for Deep-Synthesis
Users that are interested in Deep-Synthesis are comparing it to the libraries listed below
Sorting:
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Updated 4 years ago
- An experimental package for deep learning for molecular docking☆21Updated 5 years ago
- ABC of chemoinformatics☆20Updated 7 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆17Updated 5 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated last month
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆31Updated 7 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Updated 11 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- ☆11Updated last year
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020☆16Updated 4 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 9 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Updated 3 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Updated 6 months ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Updated 8 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Updated 4 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 5 months ago
- ☆13Updated 6 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Updated 5 years ago
- ☆21Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 10 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Updated 3 years ago