MSDLLCpapers / obsidianLinks
Algorithmic process optimization and AI experiment design
☆32Updated last week
Alternatives and similar repositories for obsidian
Users that are interested in obsidian are comparing it to the libraries listed below
Sorting:
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆76Updated 3 weeks ago
- Experimental Design via Bayesian Optimization☆141Updated 3 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆102Updated 8 months ago
- Community-Maintained Version of mordred☆76Updated last week
- Optimising chemical reactions using machine learning☆132Updated 10 months ago
- ☆14Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- A brain for self-driving laboratories☆40Updated last month
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆88Updated 7 months ago
- ☆58Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 3 weeks ago
- A Python package for calculating molecular features☆175Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆59Updated 6 months ago
- Better Data Splits for Machine Learning☆83Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- A python package for chemical space visualization.☆145Updated 7 months ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆92Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆192Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last month
- A template for Python packages. Developed by the @quantum-accelerators☆61Updated last week
- Schema for the Open Reaction Database☆103Updated 2 weeks ago
- Bayesian Optimization and Design of Experiments☆371Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated 4 months ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Implementations of different GNNs from scratch for chemists☆139Updated last month
- ☆143Updated 10 months ago
- Mordred port in cpp☆50Updated 4 months ago
- Δ-QML for medicinal chemistry☆102Updated 2 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆77Updated last week