Alternatives and similar repositories for python-package-best-practices

Users that are interested in python-package-best-practices are comparing it to the libraries listed below

• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated 2 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆38Updated 2 years ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated last month
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• MolSSI-Education / python_scripting_cms
  Python Data and Scripting course for computational chemists
  ☆87Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• faccts / opi
  ORCA Python Interface
  ☆105Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• selimsami / qforce
  ☆61Updated 5 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆30Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆115Updated last month
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆24Updated 5 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆76Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated last week
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆52Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆30Updated last month