Alternatives and similar repositories for pka_lookup

Users that are interested in pka_lookup are comparing it to the libraries listed below

• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆86Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆73Updated 5 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated last month
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆39Updated 4 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• rinikerlab / Ensembler
  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
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 3 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 9 months ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆54Updated 3 weeks ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 4 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆37Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 3 weeks ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆59Updated last week
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆80Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆43Updated 3 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 4 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 9 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆87Updated last week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago