Alternatives and similar repositories for Frog2

Users that are interested in Frog2 are comparing it to the libraries listed below

• jyosa / MaPhi
  MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.
  ☆14Updated 2 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated last week
• FragIt / fragit-main
  FragIt main repository
  ☆26Updated 6 months ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• lich-uct / molpher-lib
  C++/Python Library for Systematic Chemical Space Exploration
  ☆20Updated 3 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• UnixJunkie / smi2sdf3d
  3D diverse conformers generation using rdkit
  ☆23Updated 3 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated 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
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆18Updated 10 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 4 months ago
• armsd / aRMSD
  open toolbox for structural comparison
  ☆13Updated 6 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆51Updated 4 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago