Alternatives and similar repositories for rxnmapper:

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

• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆189Updated 9 months ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆229Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆173Updated 3 years ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆391Updated this week
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆173Updated 8 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆251Updated 4 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆222Updated last week
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆198Updated 3 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆176Updated 3 years ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆223Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆223Updated 2 months ago
• MolecularAI / REINVENT4
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
  ☆429Updated last month
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆366Updated 2 years ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆217Updated last year
• pschwllr / MolecularTransformer
  ☆362Updated 2 years 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 last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆155Updated 2 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆198Updated 6 months ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆230Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆212Updated last year
• MolecularAI / Reinvent
  ☆349Updated last year
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆320Updated this week
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆250Updated 11 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆170Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated 7 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆137Updated 3 months ago
• MolecularAI / ReinventCommunity
  ☆161Updated 2 years ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆433Updated last year
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆195Updated last year