HaasCP / moccaLinks
Deprecated open-source Python project to analyze HPLC–DAD raw data.
☆42Updated last year
Alternatives and similar repositories for mocca
Users that are interested in mocca are comparing it to the libraries listed below
Sorting:
- Draw molecules with plotly!☆51Updated last week
- Schema for the Open Reaction Database☆109Updated 5 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Molecular Library Toolbox☆62Updated this week
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆20Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 6 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆75Updated last month
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- ☆55Updated 6 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- The official repository of Uni-pKa☆86Updated 8 months ago
- An open-source effort towards accessible polymer data☆40Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Community-Maintained Version of mordred☆90Updated this week
- Materials from the 2022 UGM☆46Updated 3 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆55Updated 2 months ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago