HaasCP / mocca
Deprecated open-source Python project to analyze HPLC–DAD raw data.
☆41Updated 8 months ago
Alternatives and similar repositories for mocca:
Users that are interested in mocca are comparing it to the libraries listed below
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated 3 weeks ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆55Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- ☆29Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆71Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆51Updated 4 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- ☆15Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated 3 weeks ago
- Schema for the Open Reaction Database☆101Updated this week
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆94Updated 6 months ago
- Draw molecules with plotly!☆44Updated last month
- ☆22Updated 6 months ago
- ☆14Updated 11 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆27Updated 11 months ago
- Mordred port in cpp☆48Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 5 months ago
- Molecular Library Toolbox☆58Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 2 months ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆72Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated 3 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- mordred web interface☆13Updated 2 years ago