IUPAC / Dissociation-ConstantsLinks
This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published by IUPAC.
☆76Updated last month
Alternatives and similar repositories for Dissociation-Constants
Users that are interested in Dissociation-Constants are comparing it to the libraries listed below
Sorting:
- ☆92Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- Physical validation of molecular simulations☆57Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- ☆61Updated 5 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Package for consistent reporting of relative free energy results☆40Updated last week
- ☆35Updated 5 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Updated 3 months ago
- Draw molecules with plotly!☆52Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- ☆30Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆85Updated this week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 months ago
- ☆54Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- tmQM dataset files☆61Updated 9 months ago
- A package for all physics based/related models☆54Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Python program for modelling and simulating polymers.☆39Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago