xyzmjf / tautomaticLinks
Facile exploration and assessment of chemical tautomer space.
☆13Updated last year
Alternatives and similar repositories for tautomatic
Users that are interested in tautomatic are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Updated 3 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- Machine learning accelerated docking screens☆53Updated 4 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆34Updated last year
- ☆53Updated 3 months ago
- Python API for Pharmer☆12Updated 5 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- ☆45Updated 4 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Ligand bioactivity prediction☆58Updated 10 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- ☆16Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- cime public repository☆33Updated 2 years ago
- ☆30Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆18Updated 4 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago