Alternatives and similar repositories for ProLIF:

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

• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆210Updated 3 weeks ago
• 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…
  ☆186Updated 2 weeks ago
• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆223Updated 3 weeks ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆277Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆216Updated 2 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆254Updated 3 weeks 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
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆239Updated last month
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆321Updated 5 months ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆263Updated last year
• zrqiao / NeuralPLexer
  NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  ☆279Updated 9 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆173Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆197Updated 5 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆137Updated last month
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆274Updated last week
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆217Updated last year
• rdk / p2rank
  P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
  ☆278Updated 3 weeks ago
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆514Updated 2 weeks ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆175Updated 3 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• t7morgen / misato-dataset
  ☆193Updated 5 months ago
• patrickbryant1 / Umol
  Protein-ligand structure prediction
  ☆210Updated 6 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• MolecularAI / Reinvent
  ☆346Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated last month
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year