Automated analysis of LCMS data for high throughput chemistry experiments
☆24Dec 15, 2025Updated 5 months ago
Alternatives and similar repositories for PyParse
Users that are interested in PyParse are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆21Sep 20, 2021Updated 4 years ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Sep 5, 2024Updated last year
- Converts CDX and CDXML from and to CML☆12Apr 14, 2026Updated last month
- Schema for the Open Reaction Database☆109Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Search/browse interface and APIs for the Open Reaction Database☆23May 10, 2026Updated last week
- Mixed Variable Multi-Objective Optimisation☆20Jul 9, 2021Updated 4 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆13Dec 5, 2023Updated 2 years ago
- Predicting molecular structure from multimodal spectroscopic data☆28Mar 9, 2026Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆26Jun 2, 2025Updated 11 months ago
- ☆17Updated this week
- ☆13Oct 10, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆94Apr 13, 2026Updated last month
- ☆39May 12, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆23Dec 17, 2025Updated 5 months ago
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆16May 8, 2026Updated last week
- ☆11Jan 5, 2022Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆91Feb 17, 2026Updated 3 months ago
- Official data repository for the Open Reaction Database☆332Updated this week
- ☆29Jan 16, 2026Updated 4 months ago
- ChemPile project☆19Jul 31, 2025Updated 9 months ago
- ☆22Oct 2, 2024Updated last year
- Python script to lookup pKa values☆26Updated this week
- 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.
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 8 months ago
- Molecular Annotation and Recognition for Curating Unravelled Structures☆24Jan 15, 2026Updated 4 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 5 years ago
- Nextflow-powered MS-DIAL☆13Mar 26, 2026Updated last month
- Computer-aided synthesis planning☆51Updated this week
- ☆23Sep 18, 2025Updated 8 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 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.
- Python pipeline for metabolomics data preprocessing, QC, standardization and annotation☆18Mar 26, 2026Updated last month
- MetNormalizer is used to normalize large scale metabolomics data.☆22Mar 3, 2021Updated 5 years ago
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆126Jan 14, 2026Updated 4 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Name Reaction Ontology☆49Jan 26, 2026Updated 3 months ago
- A Python package for calculating molecular features☆225Updated this week