Alternatives and similar repositories for Python4AnalyticalChemistry

Users that are interested in Python4AnalyticalChemistry are comparing it to the libraries listed below

• erik-menke / AnalyticalProjects
  A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
  ☆53Updated 2 months ago
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆111Updated 4 years ago
• andersle / chemometrics
  Binder repo for chemometrics exercises
  ☆12Updated this week
• michaelmarty / AnalChem
  Python notebooks for teaching analytical chemistry
  ☆14Updated 4 years ago
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆33Updated last month
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆215Updated last week
• sametz / nmrsim
  A Python library for NMR simulation
  ☆25Updated 2 years ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆62Updated 3 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆65Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆62Updated 2 years ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆27Updated 5 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆127Updated 2 months ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆184Updated 4 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• mordred-descriptor / mordred-web
  mordred web interface
  ☆16Updated 3 years ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆62Updated 8 months ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 7 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆130Updated 3 years ago
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated 3 years ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆135Updated 6 years ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 3 months ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆111Updated 2 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• duerrsimon / substrate-scope-plot
  ☆55Updated 7 months ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆167Updated last year
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 4 years ago