cremerlab / hplc-py
A Python utility for the processing and quantification of chromatography data
☆33Updated last month
Related projects ⓘ
Alternatives and complementary repositories for hplc-py
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆41Updated 2 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆38Updated 3 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆26Updated 2 years ago
- ☆64Updated 10 months ago
- rule-based virtual polymer library generator☆25Updated 2 months ago
- Python script to lookup pKa values☆23Updated last month
- Predicting molecular structure from Infrared (IR) Spectra☆15Updated 5 months ago
- ☆28Updated 3 months ago
- Molecular Library Toolbox☆48Updated 3 weeks ago
- Direct-to-SVG small molecule drawer.☆23Updated 3 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated last month
- Solvation Structure and Thermodynamic Mapping☆38Updated 7 months ago
- ☆15Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- A comprehensive toolkit for predicting free energies☆49Updated last week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated last month
- Draw molecules with plotly!☆42Updated 2 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated 2 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆60Updated 4 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- ☆57Updated this week
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month