khoivan88 / pka_lookupLinks
Python script to lookup pKa values
☆26Updated 4 months ago
Alternatives and similar repositories for pka_lookup
Users that are interested in pka_lookup are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- An open-source effort towards accessible polymer data☆41Updated 5 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆78Updated last month
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 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…☆55Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- A Python toolbox to work with molecular similarity☆43Updated 4 months ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Physical validation of molecular simulations☆57Updated this week
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆56Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- Mindless molecule generator in a Python package.☆39Updated last month
- Package for consistent reporting of relative free energy results☆40Updated this week
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- A Fast Chemical Graph Generator☆91Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆26Updated 6 months ago
- ☆31Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- Computational Chemistry☆24Updated 6 months ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago