FragIt / fragit-main

Related projects ⓘ

Alternatives and complementary repositories for fragit-main

• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 7 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 10 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated this week
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆19Updated 8 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• MobleyLab / alchemical-setup
  ☆15Updated 7 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆20Updated last year
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆18Updated 9 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• chemalot / openmm-ani
  ☆13Updated 5 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆19Updated this week
• choderalab / espaloma_charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 4 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆30Updated 4 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 3 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆20Updated 4 years ago
• CBDD / pyMDmix
  ☆13Updated 11 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆31Updated last month
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆16Updated 2 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆31Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• drazen-petrov / SMArt
  ☆26Updated last month
• pfizer-opensource / torsional-strain
  ☆20Updated last year
• choderalab / qmlify
  ☆41Updated 2 years ago