Alternatives and similar repositories for smina

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

• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆152Updated 3 months ago
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆127Updated last year
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆192Updated last year
• 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…
  ☆115Updated 10 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆153Updated 6 months ago
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆153Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆158Updated last month
• 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…
  ☆208Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆91Updated 2 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆196Updated 7 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆107Updated 4 months ago
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆180Updated 3 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆146Updated last week
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆115Updated 3 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆225Updated 3 weeks ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆128Updated 2 years ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆121Updated last year
• oxpig / DeLinker
  ☆128Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆87Updated 2 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆194Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆27Updated this week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆127Updated 2 weeks ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆91Updated 5 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• DeltaGroupNJUPT / Vina-GPU-2.0
  Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
  ☆111Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆143Updated 7 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆117Updated 2 years ago