Alternatives and similar repositories for pensa:

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

• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆185Updated last week
• pinder-org / pinder
  PINDER: The Protein INteraction Dataset and Evaluation Resource
  ☆99Updated 3 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆83Updated 5 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆80Updated last year
• tiwarylab / alphafold2rave
  ☆68Updated 7 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆101Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• clauswilke / PeptideBuilder
  A simple Python library to generate model peptides
  ☆80Updated 4 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 8 months ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆163Updated 2 months ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆109Updated last year
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆133Updated 3 months ago
• HWaymentSteele / AF_Cluster
  Predict multiple protein conformations using sequence clustering and AlphaFold2.
  ☆144Updated 5 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆140Updated 2 months ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆97Updated 5 months ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆104Updated last year
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆87Updated last year
• BioinfoMachineLearning / FlowDock
  Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)
  ☆72Updated 3 weeks ago
• paulrobustelli / CHEM101.6
  ☆123Updated 10 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆135Updated last month
• KULL-Centre / CALVADOS
  ☆38Updated 2 months ago
• maccallumlab / martini_openmm
  ☆52Updated last year
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆100Updated this week
• molecularinformatics / roshambo
  ☆71Updated 5 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆215Updated last month
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆93Updated 11 months ago
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆84Updated last month