Alternatives and similar repositories for bokehmol

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

• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated 2 weeks ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆12Updated 3 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated 2 weeks ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 3 weeks ago
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated last month
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆37Updated 3 months ago
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated 4 months ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 3 months ago
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆15Updated 8 years ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated last week
• dahuilangda / stapep_package
  ☆17Updated last month
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆34Updated 4 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆16Updated 3 weeks ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆17Updated 3 months ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• otayfuroglu / deepQM
  ☆28Updated last month