The scikit-learn-native foundation package for chemometrics 🧪 🤖
☆82Aug 3, 2026Updated last week
Alternatives and similar repositories for chemotools
Users that are interested in chemotools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast CPU and GPU Python implementations of Improved Kernel Partial Least Squares (PLS) by Dayal and MacGregor (1997) and Fast Partition-B…☆33Jul 23, 2026Updated 3 weeks ago
- Component Identification with Raman Spectroscopy Made Easy☆20Jan 16, 2025Updated last year
- Chemometric analysis methods implemented in python☆15Aug 4, 2026Updated last week
- A Raman spectral search library for biological molecules identification, over a database of 140 components, including lipids, proteins, c…☆22Jul 16, 2025Updated last year
- Open Raman Processing Library☆49Jul 30, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python 3 implementation of orthogonal projection to latent structures☆65Feb 22, 2024Updated 2 years ago
- Python implementation of domain-invariant partial least squares regression (di-PLS)☆24May 8, 2025Updated last year
- Generator useful to handle Raman spectra data augmentation for deep learning models☆29Aug 21, 2023Updated 2 years ago
- A python package for communicating with Bruker OPUS spectroscopy software and reading its binary file format.☆37Nov 14, 2025Updated 9 months ago
- Python library for chemometric data analysis☆39Oct 16, 2022Updated 3 years ago
- Python package to handle and analyze GC-IMS data.☆22Jun 30, 2026Updated last month
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆86Jul 17, 2026Updated 3 weeks ago
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated last month
- Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation.☆21May 13, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆11Apr 25, 2026Updated 3 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- AI for Chemical Spectra☆18Updated this week
- A python framework for microbial natural products data mining by integrating genomics and metabolomics data☆28May 2, 2026Updated 3 months ago
- This is an algorithm for evenly partitioning.☆12Aug 28, 2025Updated 11 months ago
- ☆21Jul 22, 2026Updated 3 weeks ago
- Code for quantifying the uncertainty of a PLS prediction using bootstrap prediction.☆10Jun 27, 2025Updated 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
- Explorative multivariate statistics in Python☆81Aug 25, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆25Aug 30, 2025Updated 11 months ago
- A Python library of algorithms for the baseline correction of experimental data.☆193Updated this week
- Python package for reading Bruker OPUS files.☆66Sep 14, 2023Updated 2 years ago
- Snippets and data from the blog of Nirpy Research☆103Jun 18, 2026Updated last month
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- pyPhi is a python package to perform multivariate analysis using PCA and PLS methods☆59Jul 28, 2026Updated 2 weeks ago
- Deep-Learning-Based Multivariate Curve Resolution☆14Oct 14, 2021Updated 4 years ago
- gpu implementation mopac☆16Oct 11, 2025Updated 10 months ago
- Code for performing various projection pursuit routines☆36Mar 20, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- R functions for the chemometric analysis of spectra☆65Sep 9, 2025Updated 11 months ago
- A collection of tools for chemometrics and machine learning written in Julia.☆70Mar 25, 2022Updated 4 years ago
- pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets☆41Apr 5, 2025Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆99Apr 13, 2026Updated 4 months ago
- MS2Query - machine learning assisted library querying of MS/MS spectra☆58Nov 6, 2025Updated 9 months ago
- ☆16Jun 28, 2024Updated 2 years ago
- RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis☆187Nov 9, 2025Updated 9 months ago