Alternatives and similar repositories for acegen-open:

Users that are interested in acegen-open are comparing it to the libraries listed below

• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆48Updated last week
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆41Updated 2 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆50Updated 2 months ago
• BioinfoMachineLearning / FlowDock
  Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction (CASP16)
  ☆69Updated this week
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆78Updated 2 months ago
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆61Updated 2 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆32Updated 2 months ago
• aspuru-guzik-group / group-selfies
  ☆57Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆37Updated 3 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated 11 months ago
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆36Updated 11 months ago
• coleygroup / sparrow
  ☆42Updated last month
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆56Updated last week
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆52Updated last month
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆46Updated 2 months ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆57Updated 7 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated last month
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆47Updated 2 weeks ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆42Updated 2 weeks ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆31Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆42Updated last month
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆36Updated 2 weeks ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆87Updated last month
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
  ☆44Updated 2 weeks ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆73Updated 2 weeks ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆101Updated 2 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆60Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆63Updated last month
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆47Updated 3 months ago