Alternatives and similar repositories for chemfunc:

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

• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆70Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 6 months ago
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆73Updated last month
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆63Updated 4 months ago
• aivant / ShapeLinker
  ☆22Updated 9 months ago
• shuyana / DiffusionProteinLigand
  ☆79Updated last year
• prokia / BioNavi-NP
  Biosynthesis Navigator for Natural Products
  ☆44Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆39Updated last month
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆31Updated 4 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• huhlim / alphafold-multistate
  ☆34Updated 11 months ago
• sab148 / MiSaTo-dataset
  ☆29Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆63Updated last month
• juanniwu / t-SMILES
  ☆32Updated 3 months ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated 2 weeks ago
• keiserlab / autofragdiff
  ☆27Updated 10 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated last week
• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆67Updated 2 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆59Updated 10 months ago
• THGLab / LP-PDBBind
  ☆38Updated last year
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆27Updated last year
• AstraZeneca / DiffAbXL
  The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…
  ☆67Updated 4 months ago