Alternatives and similar repositories for off-ffcompare

Users that are interested in off-ffcompare are comparing it to the libraries listed below

• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆30Updated 8 months ago
• MarcusOlivecrona / MolExplorer
  A lightweight visualization tool for molecules and their properties
  ☆15Updated 8 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 3 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 11 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• Degiacomi-Lab / JabberDock
  protein docking using a density-based descriptor for atoms charge and dynamics
  ☆14Updated 2 years ago
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆21Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆46Updated 4 months ago
• zoecournia / FEPrepare
  ☆10Updated 4 years ago
• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 4 years ago
• iwatobipen / chemo_info
  ☆31Updated 6 months ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• 3D-e-Chem / kripo
  Command line tool to generate Kripo fingerprints from Protein Data Bank files.
  ☆17Updated 2 years ago
• floWneffetS / tutorial_dcTMD
  Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
  ☆10Updated last year
• michellab / FreeEnergyNetworkAnalysis
  Software for automated processing of alchemical free energy calculations
  ☆10Updated 2 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• ammvitor / CAT
  ☆10Updated 6 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• XiaohuaZhangLLNL / VinaLC
  A parallel molecular docking program based on AutoDock Vina
  ☆19Updated last month
• michal-brylinski / efindsite
  Ligand binding site prediction and virtual screening
  ☆12Updated 7 years ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆32Updated 2 months ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• UWPRG / GROMACS
  Tools, tutorials, and wiki for GROMACS
  ☆20Updated 5 years ago