Alternatives and similar repositories for funcmol

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

• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆24Updated 2 weeks ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated last month
• oxpig / MolSnapper
  ☆48Updated last month
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆60Updated last month
• BioComputingUP / ring-pymol
  This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua
  ☆27Updated 4 months ago
• ShenLab / SeqDance
  code for SeqDance/ESMDance, biophysics-informed protein language models
  ☆37Updated 2 months ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆48Updated 2 weeks ago
• smiles724 / PeptideDesign
  ☆27Updated 2 weeks ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆43Updated last week
• ohuelab / ColabDesign-cyclic-binder
  ☆32Updated last year
• iamysk / AFsample2
  Modelling protein conformational landscape with Alphafold
  ☆51Updated this week
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆31Updated 2 weeks ago
• KoubaPetr / Flexpert
  Code for the paper "Learning to engineer protein flexibility".
  ☆18Updated 3 months ago
• microsoft / bioemu-benchmarks
  Benchmarking code accompanying the release of `bioemu`
  ☆31Updated last week
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years ago
• biomed-AI / DiffDec
  ☆34Updated last year
• mirabdi / PDAnalysis
  ☆32Updated last year
• PDBeurope / protein-cluster-conformers
  Clusters protein chains based on CA distance difference
  ☆14Updated 4 months ago
• patrickbryant1 / RareFold
  Structure prediction and design of proteins with noncanonical amino acids
  ☆72Updated 3 weeks ago
• oxpig / AEV-PLIG
  ☆21Updated 4 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆40Updated last year
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆57Updated 3 months ago
• pstansfeld / MemProtMD
  ☆42Updated last month
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 4 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆17Updated 6 months ago
• HySonLab / Ligand_Generation
  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
  ☆30Updated last year
• 3BioCompBio / pyScoMotif
  Python tool for the discovery of similar 3D structural motifs across protein structures.
  ☆27Updated last year
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆32Updated 8 months ago