xyzmjf / tautomaticLinks
Facile exploration and assessment of chemical tautomer space.
☆13Updated 5 months ago
Alternatives and similar repositories for tautomatic
Users that are interested in tautomatic are comparing it to the libraries listed below
Sorting:
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 3 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated 2 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Updated 3 years ago
- ☆29Updated 2 years ago
- Conformer multi-instance machine Learning☆60Updated 4 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- cime public repository☆32Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆26Updated 3 years ago
- Machine learning accelerated docking screens☆69Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆17Updated last year
- Molecular filtering for drug discovery.☆71Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆30Updated 3 months ago
- ☆32Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Updated 2 years ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆66Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- ☆41Updated 5 years ago