tuffery / Frog2

Related projects ⓘ

Alternatives and complementary repositories for Frog2

• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 7 years ago
• CBDD / pyMDmix
  ☆13Updated 11 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• choderalab / qmlify
  ☆41Updated 2 years ago
• FragIt / fragit-main
  FragIt main repository
  ☆25Updated 11 months ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 6 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆31Updated last month
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• pfizer-opensource / torsional-strain
  ☆20Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 10 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆40Updated 6 months ago
• MobleyLab / alchemical-setup
  ☆15Updated 7 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated last week
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆26Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆56Updated 9 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated last year
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆16Updated 2 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 3 weeks ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated last week
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 8 months ago