Alternatives and similar repositories for ORDerly

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

• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 8 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆150Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆85Updated last year
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆133Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 7 months ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆25Updated 8 months ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆163Updated 4 months ago
• molecularinformatics / Computational-ADME
  ☆99Updated last year
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆64Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆100Updated 2 weeks ago
• aspuru-guzik-group / group-selfies
  ☆73Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆84Updated last month
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆199Updated 4 years ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆68Updated 9 months ago
• connorcoley / scscore
  ☆111Updated 5 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆219Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆62Updated 2 years ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆161Updated 3 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆233Updated 8 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆69Updated 7 months ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆105Updated last year
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆92Updated last week
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆50Updated 9 months ago
• coleygroup / sparrow
  ☆62Updated 6 months ago