IUPAC / Dissociation-Constants
This repository includes pKa data digitized and curated from reference books published by IUPAC.
☆39Updated 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
- ☆58Updated this week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆20Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ☆28Updated 5 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 6 months ago
- Draw molecules with plotly!☆43Updated 4 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 2 years ago
- ☆18Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- ☆57Updated 2 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆18Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆62Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆29Updated this week
- rule-based virtual polymer library generator☆27Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆62Updated last year
- Physical validation of molecular simulations☆56Updated last week
- Partial Charge assignment for Molecular Dynamics☆17Updated 4 months ago
- ☆44Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆35Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- A cross-platform application for visualization of molecular databases.☆33Updated last year
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week