Alternatives and similar repositories for tautomatic

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

• jeah-z / IFP-RNN
  A molecule generative model used interaction fingerprint (docking pose) as constraints.
  ☆15Updated 3 years ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 2 months ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated 2 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆19Updated 4 years ago
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆46Updated 3 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆65Updated 10 months ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆15Updated 3 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• healx / lig3dlens
  ☆55Updated 2 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• radifar / PyPLIF-HIPPOS
  HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
  ☆31Updated 2 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 4 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆52Updated 4 years ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• PatWalters / workshop
  ☆65Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 9 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆37Updated 3 years ago