Alternatives and similar repositories for cctk:

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

• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 3 months ago
• alexamist / make_resp
  Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …
  ☆8Updated 6 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆8Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated 11 months ago
• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated last year
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆23Updated last week
• whitead / ternviz
  ☆11Updated 11 months ago
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆19Updated 6 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 5 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 8 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 6 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 7 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 6 months ago
• salinisenthil / ConnGO
  Workflow for CONNectivity preserving Geometry Optimization
  ☆11Updated 3 years ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆16Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• grimme-lab / orca.vim
  Syntax highlighting for Orca input files in vim
  ☆16Updated 2 years ago