Alternatives and similar repositories for COSMOSAC:

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

• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆61Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆67Updated last week
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆15Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆21Updated last month
• lvpp / pysac
  Pairwise interaction segment activity coefficients, reference implementation in Python
  ☆16Updated last year
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆23Updated 2 months ago
• NREL / m2p
  ☆29Updated 9 months ago
• qcscine / chemoton
  ☆46Updated 8 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated last month
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated 3 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆48Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated this week
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆55Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 10 months ago
• selimsami / qforce
  ☆58Updated last month
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆62Updated 11 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated this week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 6 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 8 months ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆14Updated 2 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last week
• lukasturcani / stk-vis
  A cross-platform application for visualization of molecular databases.
  ☆33Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year