vfscalfani / CSN_tutorialLinks
Jupyter Notebook Tutorials for Creating Chemical Space Networks
☆36Updated last year
Alternatives and similar repositories for CSN_tutorial
Users that are interested in CSN_tutorial are comparing it to the libraries listed below
Sorting:
- ☆34Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆28Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- cime public repository☆33Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- ☆17Updated last year
- ☆26Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆46Updated 4 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- ☆64Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated this week
- Machine learning accelerated docking screens☆57Updated 6 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 2 weeks ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆34Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Ligand bioactivity prediction☆58Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago