Alternatives and similar repositories for Gromacs-scripts

Users that are interested in Gromacs-scripts are comparing it to the libraries listed below

• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• HuiLiuCode / MDBuilder
  model builder for molecular dynamics simulations
  ☆13Updated 2 years ago
• arashtayyebi / prediction-of-water-solubility
  Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
  ☆11Updated 2 years ago
• jrhaberstroh / gromacs-scripts
  A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.
  ☆11Updated 10 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• CBDD / pyMDmix
  ☆13Updated 3 weeks ago
• sb-ncbr / AtomicChargeCalculator2
  Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.
  ☆13Updated 2 weeks ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• hocinebib / PisaPy
  Python code to automatically interact with PDBePISA web server
  ☆10Updated 2 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆16Updated 5 years ago
• Degiacomi-Lab / JabberDock
  protein docking using a density-based descriptor for atoms charge and dynamics
  ☆14Updated 2 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆14Updated 2 years ago
• tony-blake / MD-Simulation
  A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…
  ☆11Updated 5 months ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆14Updated 7 years ago
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆21Updated 2 years ago
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• kmansouri / QSAR-ready
  Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
  ☆21Updated 8 months ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago
• ku-dml / mol-infer
  Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.
  ☆7Updated last week