cremerlab / hplc-py
A Python utility for the processing and quantification of chromatography data
☆30Updated last month
Related projects ⓘ
Alternatives and complementary repositories for hplc-py
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆40Updated 2 months ago
- ☆28Updated 3 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆60Updated 4 months ago
- A python package for chemical space visualization.☆114Updated 3 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated 3 weeks ago
- Draw molecules with plotly!☆42Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆148Updated 2 weeks ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated 3 weeks ago
- ☆64Updated 10 months ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆37Updated 2 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆128Updated 3 weeks ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Force fields produced by the Open Force Field Initiative☆140Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- A Python package for calculating molecular features☆164Updated 9 months ago
- Example scripts using the CSD Python API☆60Updated this week
- Schema for the Open Reaction Database☆95Updated last month
- Quantum mechanical descriptor generation☆52Updated 4 years ago
- ☆123Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 8 months ago
- scikit-learn classes for molecular vectorization using RDKit☆119Updated 3 weeks ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆40Updated 6 years ago
- Molecular bloom filter tool☆112Updated 7 months ago
- Experimental and calculated small molecule hydration free energies☆104Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆37Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Simple RDKit molecule editor GUI using PySide☆134Updated last month