Alternatives and similar repositories for ChemDyME

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

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• 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
• 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
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last week
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆15Updated 4 years ago
• JelfsMaterialsGroup / pywindow
  pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 7 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆29Updated 5 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• WilmerLab / mofun
  ☆23Updated 2 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 10 months ago
• PodewitzLab / PyConSolv
  ☆24Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• giorginolab / vmd_plumed
  Main code repository for the PLUMED-GUI plugin for VMD
  ☆17Updated 4 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆24Updated 9 months ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆36Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated last year
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆24Updated 7 months ago