HaasCP / mocca
Deprecated open-source Python project to analyze HPLC–DAD raw data.
☆41Updated 7 months ago
Alternatives and similar repositories for mocca:
Users that are interested in mocca are comparing it to the libraries listed below
- Schema for the Open Reaction Database☆98Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆65Updated 3 weeks ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆69Updated 2 months ago
- ☆29Updated 8 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated this week
- ☆70Updated this week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- utilities for calculating bond dissociation energies☆34Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- ☆13Updated 10 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆46Updated this week
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆41Updated 2 weeks ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆14Updated 2 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 3 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆52Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆11Updated 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
- ☆24Updated this week
- Molecular Library Toolbox☆57Updated last week
- Enable cheminformatics and quantum chemistry☆72Updated last year
- ☆73Updated last year
- BitBIRCH clustering algorithm☆61Updated 2 weeks ago
- mordred web interface☆13Updated 2 years ago
- ☆15Updated 3 years ago
- Draw molecules with plotly!☆43Updated last week