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:
- ☆28Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 2 years ago
- ☆20Updated 4 years ago
- ☆18Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆20Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆28Updated 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
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆45Updated 3 years ago
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 weeks ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- ☆26Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- blogpost notebooks☆20Updated 5 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated 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
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆31Updated 7 years ago