Alternatives and similar repositories for SAMPL8

Users that are interested in SAMPL8 are comparing it to the libraries listed below

• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆40Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆40Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• RPirie96 / RGMolSA
  ☆35Updated last year
• choderalab / qmlify
  ☆44Updated 3 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆79Updated last week
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆61Updated last month
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• openmm / openmm_workshops
  ☆39Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆54Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated 3 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆43Updated last month
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆35Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆30Updated 3 years ago