Alternatives and similar repositories for transform-molecules:

Users that are interested in transform-molecules are comparing it to the libraries listed below

• mindrank-ai / PharmaBench
  ☆29Updated 10 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• micahwang / RELATION
  ☆15Updated 2 years ago
• yydiao1025 / MacFrag
  ☆20Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆24Updated 2 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆23Updated last year
• hnlab / BindingNet
  ☆23Updated 7 months ago
• molML / traversing_chem_space
  ☆22Updated 6 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 8 months ago
• j9650 / MedusaGraph
  ☆28Updated 2 years ago
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆11Updated 9 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆31Updated 4 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 8 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆20Updated last month
• HaotianZhangAI4Science / SDEGen
  ☆22Updated last year
• litfsindt / LIT-SpaceDock
  ☆15Updated 7 months ago
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 3 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆13Updated 10 months ago
• anny0316 / GEOM-CVAE
  ☆15Updated 3 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆18Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• zjujdj / MetalProGNet
  ☆12Updated 7 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago