emmaking-smith / HiTEA
The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experimentation Data" (King-Smith et al.).
☆10Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for HiTEA
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆41Updated 2 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated last month
- Thompson Sampling☆55Updated this week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆38Updated 2 weeks ago
- ☆61Updated 2 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Library for processing molecules and reactions in python way☆36Updated last week
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- ☆33Updated 8 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆50Updated last month
- SMARTS sanitization☆23Updated 2 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated last week
- ☆33Updated 2 years ago
- ☆13Updated last year
- ☆10Updated last month
- ☆14Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆16Updated 6 months ago
- ☆71Updated 9 months ago
- Converts clipboard content to smiles and much more☆57Updated 5 months ago
- ☆27Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- ☆37Updated 2 weeks ago