MSDLLCpapers / obsidianLinks
Algorithmic process optimization and AI experiment design
☆31Updated 2 months ago
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.☆72Updated this week
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- ☆18Updated this week
- A brain for self-driving laboratories☆39Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆99Updated 8 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆58Updated 5 months ago
- ☆51Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆198Updated last week
- Community-Maintained Version of mordred☆73Updated this week
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 3 months ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆191Updated 3 weeks ago
- A foundational package for molecular predictive modelling☆96Updated 8 months ago
- ai_in_chemistry_workshop☆77Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Schema for the Open Reaction Database☆103Updated 2 weeks ago
- A python package for chemical space visualization.☆145Updated 6 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 7 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆63Updated this week
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated 11 months ago
- ☆88Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- ☆24Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- Δ-QML for medicinal chemistry☆102Updated last month
- BitBIRCH clustering algorithm☆84Updated last month