Alternatives and similar repositories for getting-started-computational-chemistry

Users that are interested in getting-started-computational-chemistry are comparing it to the libraries listed below

• MolSSI-Education / CMS-Python-DevOps

  View on GitHub
  This is the older version of our Python Package Development Workshop - Please see our updated materials -
  ☆16May 21, 2020Updated 5 years ago
• MolSSI-Education / python_scripting_cms

  View on GitHub
  Python Data and Scripting course for computational chemists
  ☆87Jun 30, 2024Updated last year
• GT-NucleicAcids / pnab

  View on GitHub
  ☆13Mar 26, 2024Updated last year
• purnawanpp / Docking-4ieh

  View on GitHub
  Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
  ☆30Aug 27, 2024Updated last year
• DEShawResearch / viparr

  View on GitHub
  Parameterize chemical systems for Desmond and Anton.
  ☆14Nov 23, 2020Updated 5 years ago
• siminegroup / E2EDNA2

  View on GitHub
  ☆17Jul 19, 2024Updated last year
• molsturm / molsturm

  View on GitHub
  A modular electronic structure theory code
  ☆21Aug 11, 2018Updated 7 years ago
• masrul / GenTopo

  View on GitHub
  Gromacs topology template generator
  ☆15Jul 15, 2021Updated 4 years ago
• MolSSI-Education / python-package-best-practices

  View on GitHub
  Hands-on workshop showing good software development practices to create a Python package.
  ☆42Jul 23, 2025Updated 6 months ago
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry

  View on GitHub
  ☆36Nov 9, 2023Updated 2 years ago
• openforcefield / cmiles

  View on GitHub
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23May 17, 2021Updated 4 years ago
• isayevlab / LoQI

  View on GitHub
  LoQI: Low Energy QM Informed Conformer Generation
  ☆48Nov 5, 2025Updated 3 months ago
• Liu-group / AutoSolvate

  View on GitHub
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆58Jan 21, 2026Updated 3 weeks ago
• CodeHalwell / chemical-graph-series

  View on GitHub
  View chemicals as graphs and perform operations on graphs for predictive chemistry
  ☆27Jan 4, 2026Updated last month
• DEShawResearch / msys

  View on GitHub
  Tools for preparation and analysis of systems for molecular dynamics.
  ☆31Dec 5, 2025Updated 2 months ago
• MolSSI / QCEngine

  View on GitHub
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆198Feb 1, 2026Updated 2 weeks ago
• openkinome / kinodata

  View on GitHub
  Collection of scripts / notebooks to reliably select datasets
  ☆29Jan 28, 2024Updated 2 years ago
• volkamerlab / kissim

  View on GitHub
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Sep 24, 2023Updated 2 years ago
• smparker / molecular-blender

  View on GitHub
  blend molecules!
  ☆39Oct 13, 2025Updated 4 months ago
• qcserenity / serenity

  View on GitHub
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆46Apr 29, 2025Updated 9 months ago
• aretasg / dockit

  View on GitHub
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆33Sep 9, 2020Updated 5 years ago
• openforcefield / qca-dataset-submission

  View on GitHub
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆36Feb 6, 2026Updated last week
• lorenzopallante / BiomeccanicaMultiscala

  View on GitHub
  Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…
  ☆12Jan 2, 2025Updated last year
• DCM-UPB / SFG-spectra-tool

  View on GitHub
  This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…
  ☆12Jul 24, 2023Updated 2 years ago
• ur-whitelab / hoomd-tf

  View on GitHub
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆33Aug 3, 2024Updated last year
• thomasunderwood / ClayFF

  View on GitHub
  A GROMACS implementation of the ClayFF force field
  ☆42Dec 28, 2022Updated 3 years ago
• MolSSI / QCPortal

  View on GitHub
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Sep 13, 2023Updated 2 years ago
• suneelbvs / rdkit_tutorials

  View on GitHub
  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
  ☆37Oct 13, 2025Updated 4 months ago
• jesford / testing-in-data-science

  View on GitHub
  Intro to Testing in Data Science Tutorial
  ☆36Apr 1, 2022Updated 3 years ago
• icomse / 3rd_workshop_advanced_sampling

  View on GitHub
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆42May 1, 2023Updated 2 years ago
• liljerri / ftir_data_analytics

  View on GitHub
  Brent's code for FTIR deconvolution
  ☆12Dec 17, 2020Updated 5 years ago
• DPotoyan / Statmech4ChemBio

  View on GitHub
  Statistical Mechanics for Chemistry and Biology
  ☆13Updated this week
• AI4HealthUOL / ECG-aging

  View on GitHub
  Source code repository for the study: "Uncovering ECG Changes during Healthy Aging using Explainable AI"
  ☆13Apr 22, 2024Updated last year
• jimlutsko / classicalDFT

  View on GitHub
  ☆10Oct 14, 2025Updated 4 months ago
• biomos / gromosXX

  View on GitHub
  md++ code
  ☆13Updated this week
• igorChem / PRIMoRDiA1.0v

  View on GitHub
  PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide
  ☆13Oct 18, 2023Updated 2 years ago
• vinayak2019 / chemistry_python_intro

  View on GitHub
  The files used for the introductory python for chemistry worshop
  ☆10Sep 23, 2023Updated 2 years ago
• pablo-arantes / Cloud-Bind

  View on GitHub
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated this week
• alchemistry / soft-benchmarks

  View on GitHub
  Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems
  ☆16Mar 8, 2019Updated 6 years ago