IUPAC / Dissociation-ConstantsLinks
This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published by IUPAC.
☆78Updated 2 months ago
Alternatives and similar repositories for Dissociation-Constants
Users that are interested in Dissociation-Constants are comparing it to the libraries listed below
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆41Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- ☆92Updated 2 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆86Updated this week
- Draw molecules with plotly!☆52Updated last month
- ☆35Updated 6 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated last week
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Advanced toolkit for binding free energy calculations☆34Updated 4 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated this week
- A package for all physics based/related models☆54Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- ☆54Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Python program for modelling and simulating polymers.☆39Updated 3 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆35Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆52Updated 8 months ago