rnelsonchem / pHcalc
Systematic pH calculation package for Python
☆35Updated last year
Alternatives and similar repositories for pHcalc:
Users that are interested in pHcalc are comparing it to the libraries listed below
- MD trajectory server☆34Updated last year
- Flexible storage of chemical topology for molecular simulation☆57Updated last week
- Source code for HOLE program.☆34Updated 7 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆29Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 6 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 4 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆29Updated 4 months ago
- ☆58Updated 4 months ago
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated last year
- A hierarchical, component based molecule builder☆185Updated this week
- Macromolecular viewer for crystallographers (WebGL)☆38Updated 10 months ago
- ☆19Updated last week
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- The pDynamo molecular modeling and simulation program☆36Updated 3 weeks ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆62Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆74Updated 5 years ago
- ARC - Automatic Rate Calculator☆45Updated last week
- a python package for the interfacial analysis of molecular simulations☆85Updated this week
- Simple library for reading trajectory coordinates☆17Updated 8 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago