Alternatives and similar repositories for ScaffoldGraph

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

• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆196Updated 7 months ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆188Updated 2 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆196Updated last week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆225Updated 3 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆193Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆117Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆150Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆267Updated 10 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆219Updated 2 weeks ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆244Updated 3 weeks ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆249Updated 3 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆201Updated 2 weeks ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆242Updated 2 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆175Updated 5 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆133Updated 7 months ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆224Updated 3 weeks ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆189Updated 4 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆227Updated 2 weeks ago
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆218Updated 3 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆194Updated last year
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• oxpig / DeLinker
  ☆128Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆167Updated 3 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆188Updated 7 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆172Updated 2 years ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆441Updated 3 weeks ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆150Updated last week
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated 2 weeks ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆151Updated 9 months ago