Alternatives and similar repositories for ScaffoldGraph

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

• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆235Updated 2 weeks ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆171Updated 5 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆183Updated 3 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated 2 weeks ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆183Updated 11 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆203Updated 9 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆234Updated last week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆259Updated 7 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆216Updated 2 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆177Updated 3 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆186Updated 2 weeks ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆143Updated last year
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆137Updated last week
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆416Updated last week
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆219Updated last year
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆152Updated 8 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
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆237Updated 2 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆220Updated this week
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆171Updated last month
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆162Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆131Updated last month
• oxpig / DeLinker
  ☆125Updated 2 years ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆139Updated 4 years ago
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆333Updated 3 weeks ago
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆233Updated 2 years ago