Alternatives and similar repositories for bokehmol

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

• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 2 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated 2 weeks ago
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 4 months ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆17Updated 2 weeks ago
• meyresearch / ActiveLearning_BindingAffinity
  Benchmarking active learning protocols for ligand binding affinity prediction
  ☆12Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆18Updated 2 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• molML / traversing_chem_space
  ☆25Updated 11 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆37Updated 5 months ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 5 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated this week
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 3 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆37Updated 5 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• molecule-generator-collection / QCforever
  ☆23Updated 3 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• prescient-design / StrainRelief
  ☆20Updated last week
• rdkit / AutomatedSeriesClassification
  ☆23Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• dahuilangda / stapep_package
  ☆17Updated 2 weeks ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆46Updated 3 weeks ago