Automated analysis of LCMS data for high throughput chemistry experiments
☆23Dec 15, 2025Updated 3 months ago
Alternatives and similar repositories for PyParse
Users that are interested in PyParse are comparing it to the libraries listed below
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☆12Feb 17, 2024Updated 2 years ago
- Schema for the Open Reaction Database☆110Jul 3, 2025Updated 8 months ago
- Search/browse interface and APIs for the Open Reaction Database☆23Feb 17, 2026Updated last month
- Mixed Variable Multi-Objective Optimisation☆20Jul 9, 2021Updated 4 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Dec 5, 2023Updated 2 years ago
- ☆16Mar 11, 2026Updated last week
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 9 months ago
- ☆37May 12, 2025Updated 10 months ago
- ☆11Oct 10, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated last month
- ☆21Dec 17, 2025Updated 3 months ago
- ☆11Jan 5, 2022Updated 4 years ago
- Official data repository for the Open Reaction Database☆324Mar 13, 2026Updated last week
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Feb 17, 2026Updated last month
- ☆29Jan 16, 2026Updated 2 months ago
- ChemPile project☆19Jul 31, 2025Updated 7 months ago
- ☆21Oct 2, 2024Updated last year
- Python script to lookup pKa values☆26Sep 8, 2025Updated 6 months ago
- ☆22Sep 18, 2025Updated 6 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Nextflow-powered MS-DIAL☆11Jan 13, 2025Updated last year
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 6 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Computer-aided synthesis planning☆47Mar 6, 2026Updated 2 weeks ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- Python pipeline for metabolomics data preprocessing, QC, standardization and annotation☆16Dec 5, 2025Updated 3 months ago
- 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.☆120Jan 14, 2026Updated 2 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- A Python package for calculating molecular features☆219Mar 6, 2026Updated 2 weeks ago
- Name Reaction Ontology☆47Jan 26, 2026Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- Untargeted metabolomics workflow for large-scale data processing and analysis implemented in Snakemake☆31Jan 5, 2025Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆66Sep 9, 2019Updated 6 years ago