Alternatives and similar repositories for COATI:

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

• molecularinformatics / Computational-ADME
  ☆84Updated last year
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆110Updated 4 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆80Updated 4 months ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆58Updated 2 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated 2 weeks ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆186Updated 2 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆93Updated 5 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆181Updated this week
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆169Updated 8 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 3 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆52Updated 4 months ago
• pinder-org / pinder
  PINDER: The Protein INteraction Dataset and Evaluation Resource
  ☆110Updated 4 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• BioinfoMachineLearning / PoseBench
  Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)
  ☆140Updated last week
• BioinfoMachineLearning / FlowDock
  Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)
  ☆79Updated last week
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆119Updated this week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆172Updated this week
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆167Updated 4 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆41Updated 5 months ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆136Updated last month
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆179Updated last month
• tiwarylab / alphafold2rave
  ☆68Updated 8 months ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆108Updated last week
• 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…
  ☆103Updated 4 months ago
• valence-labs / mtl_summer_school_2024
  ☆42Updated 9 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆78Updated 2 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆167Updated this week
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆89Updated 4 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• molecularinformatics / roshambo
  ☆75Updated 7 months ago