paucablop / chemotoolsLinks
Integrate your chemometric tools with the scikit-learn API π§ͺ π€
β63Updated last week
Alternatives and similar repositories for chemotools
Users that are interested in chemotools are comparing it to the libraries listed below
Sorting:
- Deprecated open-source Python project to analyze HPLCβDAD raw data.β43Updated last year
- Python library for chemometric data analysisβ34Updated 2 years ago
- Better Data Splits for Machine Learningβ88Updated last week
- Community-Maintained Version of mordredβ85Updated last week
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"β28Updated 8 months ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.β39Updated last year
- Draw molecules with plotly!β50Updated 6 months ago
- Automated analysis of LCMS data for high throughput chemistry experimentsβ22Updated this week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.β70Updated 5 months ago
- Hands-on workshop showing good software development practices to create a Python package.β42Updated 2 months ago
- A tool to optimize real world problemsβ107Updated last week
- SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Pythonβ152Updated this week
- Optimising chemical reactions using machine learningβ132Updated last year
- β17Updated last month
- β37Updated 3 years ago
- β25Updated 4 years ago
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.β26Updated 5 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experiβ¦β12Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorchβ53Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.β72Updated 6 months ago
- An open-source effort towards accessible polymer dataβ39Updated 4 years ago
- Chemometric analysis methods implemented in pythonβ13Updated 2 months ago
- β39Updated 3 years ago
- scikit-learn classes for molecular vectorization using RDKitβ193Updated last month
- Python API for NIST Chemistry WebBookβ46Updated 2 months ago
- Read chromatography and mass spectrometry binary files.β48Updated this week
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.β14Updated 2 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural nβ¦β39Updated last week
- Mordred port in cppβ50Updated 7 months ago
- A Python 3 implementation of orthogonal projection to latent structuresβ64Updated last year