Alternatives and similar repositories for conformer_analysis

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

• LBLQMM / MACAW
  ☆14Updated 2 years ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆12Updated 10 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated last week
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 2 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 5 months ago
• iktos / generation-under-synthetic-constraint
  ☆19Updated 6 months ago
• volkamerlab / plipify
  ☆16Updated 2 years ago
• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆12Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• f-rianjongdee / bbSelect
  ☆12Updated last year
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆14Updated 5 months ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆14Updated 2 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 2 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated last month
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• RoucairolMilo / DrugSynthMC
  ☆12Updated 7 months ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• rinikerlab / TorsionAngularBinStrings
  (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…
  ☆12Updated 7 months ago
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆14Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated last year