PatWalters / rapids_cheminformaticsLinks
Some demos using Nvidia RAPIDS for Cheminformatics
☆13Updated 5 years ago
Alternatives and similar repositories for rapids_cheminformatics
Users that are interested in rapids_cheminformatics are comparing it to the libraries listed below
Sorting:
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆29Updated 2 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last month
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆45Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆18Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated 2 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆28Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆20Updated 4 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- ☆23Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆20Updated last year
- ☆26Updated 2 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51Updated 5 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆26Updated last year
- ☆30Updated 2 years ago
- blogpost notebooks☆20Updated 5 years ago
- ☆38Updated 4 years ago