Alternatives and similar repositories for ScaffoldGraph

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

• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆185Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆149Updated 2 years ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆209Updated 10 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆179Updated 3 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆189Updated 5 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 3 weeks ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆238Updated last month
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆221Updated last year
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆237Updated 2 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆154Updated 9 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆137Updated 2 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…
  ☆187Updated 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…
  ☆191Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆195Updated last week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆173Updated last month
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆141Updated last week
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆172Updated 5 years ago
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆216Updated last month
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆317Updated last month
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆261Updated 8 months ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆139Updated 4 years ago
• MolecularAI / ReinventCommunity
  ☆164Updated 3 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆130Updated 5 months ago
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆165Updated 2 years ago
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆333Updated 2 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆146Updated 7 months ago