Alternatives and similar repositories for PromptSMILES

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

• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 2 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆17Updated 6 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated 2 months ago
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year
• joewah / PheSAExamples
  ☆11Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 10 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆18Updated 2 months ago
• prescient-design / StrainRelief
  ☆19Updated this week
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• oxpig / AEV-PLIG
  ☆22Updated 5 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 2 years ago
• Genentech / SASS
  ☆11Updated 8 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• molML / traversing_chem_space
  ☆24Updated 11 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 4 months ago
• f-rianjongdee / bbSelect
  ☆12Updated last year
• litfsindt / LIT-SpaceDock
  ☆16Updated last year
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆19Updated 8 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆37Updated 5 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆19Updated last week
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated last week
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year