Alternatives and similar repositories for moldoc:

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

• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆32Updated 2 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• WilmerLab / mofun
  ☆20Updated last year
• whitead / ternviz
  ☆11Updated 8 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 3 months ago
• nlesc-nano / CAT
  A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
  ☆17Updated 11 months ago
• duartegroup / metallicious
  ☆16Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 2 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 6 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆17Updated this week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆35Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆45Updated 3 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆15Updated last month
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆14Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated last month
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆20Updated 4 years ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 4 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆32Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆15Updated 2 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 3 months ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆14Updated 3 months ago