Alternatives and similar repositories for moldoc:

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

• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆18Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 5 years ago
• whitead / ternviz
  ☆11Updated 9 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 4 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• duartegroup / metallicious
  ☆16Updated 4 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago
• WilmerLab / mofun
  ☆21Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆29Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated this week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 4 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 4 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated this week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 3 months ago
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last month
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆14Updated 2 months ago
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆27Updated last week
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆42Updated 2 weeks ago