Alternatives and similar repositories for Dissociation-Constants

Users that are interested in Dissociation-Constants are comparing it to the libraries listed below

• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆45Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆89Updated 3 weeks ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆29Updated 7 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆80Updated this week
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated last year
• NREL / m2p
  ☆34Updated 3 months ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆50Updated 2 weeks ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 3 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆41Updated last week
• selimsami / qforce
  ☆61Updated 4 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 2 months ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆70Updated 4 months ago
• PodewitzLab / PyConSolv
  ☆25Updated 4 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆70Updated last week
• 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
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month