Alternatives and similar repositories for intro_python_chemists

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

• TheoChem-VU / PyFrag
  ☆21Updated 2 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated last year
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆26Updated 3 years ago
• selimsami / qforce
  ☆61Updated 5 months ago
• whitead / ternviz
  ☆11Updated last year
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 3 weeks ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆19Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated this week
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• MolSSI-Education / python-package-best-practices
  Hands-on workshop showing good software development practices to create a Python package.
  ☆42Updated 4 months ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆11Updated 9 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆75Updated 3 weeks ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 2 months ago
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated 2 weeks ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆81Updated 6 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆35Updated 7 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆83Updated this week