Alternatives and similar repositories for chemometrics

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

• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated last week
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆29Updated 2 weeks ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• MolSSI-Education / getting-started-computational-chemistry
  ☆21Updated 4 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated last month
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 3 weeks ago
• MDAnalysis / UserGuide
  User Guide for MDAnalysis
  ☆27Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆27Updated 5 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆39Updated 10 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 5 months ago
• jalemkul / gridmat-md
  GridMAT-MD membrane analysis program
  ☆25Updated 7 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆106Updated last week
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆91Updated last week
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆37Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆69Updated 8 months ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆52Updated 4 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 3 weeks ago