Alternatives and similar repositories for chemfunc

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

• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 5 months ago
• wenhao-gao / SynNet
  ☆91Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 6 months ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆66Updated this week
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆57Updated 2 months ago
• aivant / ShapeLinker
  ☆23Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆66Updated 5 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆78Updated this week
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 11 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆48Updated 6 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆57Updated 7 months ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆69Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆52Updated 2 months ago
• samuelmurail / docking_py
  Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…
  ☆64Updated 7 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• rdkit / PREFER
  ☆28Updated 2 years ago