Alternatives and similar repositories for PyMM

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

• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last month
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆61Updated 8 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆42Updated 7 months ago
• czodrowskilab / 5minfame
  ☆37Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆36Updated 3 weeks ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆60Updated last month
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆19Updated last week
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• otayfuroglu / deepQM
  ☆28Updated 4 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• pdynamo / pDynamo3
  The pDynamo molecular modeling and simulation program
  ☆38Updated 3 months ago
• samplchallenges / SAMPL9
  ☆31Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 6 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last week
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆26Updated 2 months ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆60Updated this week
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆30Updated 7 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 2 months ago
• zachglick / apnet
  ☆14Updated last year
• MDverse / mdws
  MDverse web scrapper 🔎🔧📄
  ☆15Updated 5 months ago
• YoshidomeGroup-Hydration / gr-predictor
  ☆15Updated 2 weeks ago