The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experimentation Data" (King-Smith et al.).
☆12Feb 12, 2024Updated 2 years ago
Alternatives and similar repositories for HiTEA
Users that are interested in HiTEA are comparing it to the libraries listed below
Sorting:
- ☆15Jun 8, 2022Updated 3 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Dec 15, 2025Updated 2 months ago
- Mixed Variable Multi-Objective Optimisation☆20Jul 9, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆11Oct 10, 2024Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Jan 14, 2026Updated last month
- ☆13May 21, 2023Updated 2 years ago
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- ☆20Dec 17, 2025Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 7 months ago
- ☆19Jan 24, 2023Updated 3 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆81Mar 26, 2022Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Mar 7, 2025Updated 11 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 9 months ago
- Experimental Design via Bayesian Optimization☆169Apr 23, 2022Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆23Aug 24, 2023Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆57Updated this week
- XTensions built using Python 3.7 for Imaris software☆11Jan 8, 2026Updated last month
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆92Jul 11, 2024Updated last year
- ☆11Oct 1, 2025Updated 5 months ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- The computational platform u-signal3D defines a shape-invariant representation of the spatial scales of molecular organization at the cel…☆11Jan 22, 2026Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated 3 weeks ago
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Home of the Martini 3 Sterol Parameters☆13Oct 10, 2023Updated 2 years ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Sep 5, 2024Updated last year
- This jupyter notebook is part of the lecture "Data Science for Raman spectroscopy" imparted by Nicolás Coca-López during the Hands-on Wor…☆13Jan 15, 2023Updated 3 years ago
- ☆13Sep 14, 2021Updated 4 years ago
- Session material and solutions for the Beginner's Python course at the AstraZeneca Code Club☆20Jul 20, 2023Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 9 months ago
- ☆12Jun 14, 2022Updated 3 years ago
- ShapeEmbedLite: a lightweight self-supervised representation learning model for 2D shape analysis☆20Oct 13, 2025Updated 4 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago