Alternatives and similar repositories for Mason

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

• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 years ago
• duartegroup / metallicious
  ☆19Updated 3 weeks ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 6 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• PodewitzLab / PyConSolv
  ☆26Updated 6 months 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 2 months ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• calpolyccg / MDSAPT
  SAPT energy calculator built using MDAnalysis and Psi4
  ☆15Updated 7 months ago
• giorginolab / vmd_plumed
  Main code repository for the PLUMED-GUI plugin for VMD
  ☆17Updated 9 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆15Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆24Updated 5 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆21Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• ekraka / TS-GAN
  ☆12Updated 2 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 11 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆38Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago