Alternatives and similar repositories for fastsmcg

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

• zjujdj / MetalProGNet
  ☆13Updated last year
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• slab-it / FRATTVAE
  ☆16Updated 2 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated last month
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• CQ-zhang-2016 / Rag2Mol
  Structure-based drug design based on Retrieval Augmented Generation
  ☆19Updated last year
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• biomed-AI / DiffDec
  ☆38Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• egg5154 / MolSculptor
  ☆22Updated last week
• meyresearch / ActiveLearning_BindingAffinity
  Benchmarking active learning protocols for ligand binding affinity prediction
  ☆12Updated last year
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆31Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 6 months ago
• radifar / pyplif
  Automatically exported from code.google.com/p/pyplif
  ☆10Updated 6 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• sekijima-lab / DiffInt
  ☆17Updated 4 months ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 3 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• martin-sicho / genui-gui
  GenUI frontend application. It provides a GUI to the GenUI REST API web services.
  ☆21Updated 2 years ago
• BIMSBbioinfo / CompassDock
  Official Implementation of CompassDock
  ☆20Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• aivant / ShapeLinker
  ☆24Updated last year
• smiles724 / MROT
  ☆12Updated 4 months ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• molML / traversing_chem_space
  ☆27Updated last year
• hnlab / BindingNet
  ☆25Updated last year
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆24Updated 2 weeks ago
• AlanHassen / led3score
  ☆13Updated last year