vfscalfani / CSN_tutorial
Jupyter Notebook Tutorials for Creating Chemical Space Networks
☆34Updated last year
Alternatives and similar repositories for CSN_tutorial:
Users that are interested in CSN_tutorial are comparing it to the libraries listed below
- ☆34Updated last year
- Mordred port in cpp☆42Updated 3 weeks ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆28Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- ☆45Updated 4 years ago
- ☆26Updated 2 years ago
- cime public repository☆33Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 2 weeks ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆36Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated last week
- ☆17Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- ☆22Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 10 months ago
- ☆27Updated 9 months ago