khoivan88 / pka_lookup
Python script to lookup pKa values
☆26Updated 5 months ago
Alternatives and similar repositories for pka_lookup:
Users that are interested in pka_lookup are comparing it to the libraries listed below
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- A validating SMILES parser, with support for incomplete SMILES☆26Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Python program for modelling and simulating polymers.☆32Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Synthesis generative model☆39Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Quick and dirty protonation☆16Updated 2 years ago
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- A Python package for data-mining the QM9 dataset☆15Updated last week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆45Updated 4 months ago
- Sire Molecular Simulations Framework☆49Updated last week
- Repository for Chemical Perception Sampling Tools☆20Updated 7 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆48Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- ☆36Updated last year
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated 5 months ago
- ☆25Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year