microsoft / syntheseus

Related projects ⓘ

Alternatives and complementary repositories for syntheseus

• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆150Updated this week
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆158Updated 3 years ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆86Updated 2 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆71Updated 3 months ago
• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆224Updated 3 months ago
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆69Updated 4 months ago
• dan2097 / patent-reaction-extraction
  Text mining of chemical reactions
  ☆91Updated last week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆206Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆149Updated 3 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆167Updated 7 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆149Updated 3 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆85Updated this week
• coleygroup / Graph2SMILES
  ☆52Updated last year
• oxpig / DeLinker
  ☆117Updated 2 years ago
• Saoge123 / PocketFlow
  an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
  ☆103Updated 6 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆101Updated 3 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆46Updated 2 weeks ago
• connorcoley / scscore
  ☆93Updated 3 years ago
• devalab / molgpt
  ☆134Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆214Updated last week
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• whitead / molbloom
  Molecular bloom filter tool
  ☆112Updated 7 months ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆163Updated 5 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆181Updated last week
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆57Updated 5 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆65Updated last month
• molecularinformatics / Computational-ADME
  ☆71Updated 9 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆139Updated this week