vfscalfani / CSN_tutorial
Jupyter Notebook Tutorials for Creating Chemical Space Networks
☆33Updated last year
Alternatives and similar repositories for CSN_tutorial:
Users that are interested in CSN_tutorial are comparing it to the libraries listed below
- ☆33Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆44Updated 4 years ago
- cime public repository☆33Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆26Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- ☆17Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated 2 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- ☆27Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated last year
- ☆32Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- ☆12Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 9 months ago
- An open library to work with pharmacophores.☆44Updated last year
- ☆22Updated 8 months ago