Alternatives and similar repositories for Graphormer-IR

Users that are interested in Graphormer-IR are comparing it to the libraries listed below

• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• schwallergroup / fsscore
  ☆21Updated last year
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• wangzhehyd / fastsmcg
  Data and code required to reach the main conclusions of the fastsmcg paper
  ☆10Updated 2 years ago
• molecule-generator-collection / QCforever
  ☆27Updated 3 weeks ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• kzfm / FMOkit
  Python toolkit for pre- and post-processing of FMO calculations
  ☆13Updated 2 weeks ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆29Updated 3 weeks ago
• oxpig / ChemIQ
  ☆35Updated 6 months ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• TieuLongPhan / SynKit
  Toolkit for synthesis planning
  ☆35Updated 2 weeks ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆17Updated 3 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 10 months ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆25Updated 3 years ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆20Updated 2 years ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆28Updated 10 months ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆21Updated last year
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆31Updated 11 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆15Updated 9 months ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆24Updated last year
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• drorlab / GLOW_IVES
  ☆15Updated 2 years ago
• Kohulan / DECIMER-Java
  Deep Learning for Chemical Image Recognition (DECIMER)
  ☆18Updated 4 years ago
• smiles724 / MROT
  ☆12Updated 7 months ago
• iwatobipen / rdk_confgen
  ☆20Updated 5 years ago