Alternatives and similar repositories for SMILES-enumeration:

Users that are interested in SMILES-enumeration are comparing it to the libraries listed below

• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆231Updated 2 years ago
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆196Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆254Updated 5 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆175Updated 3 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…
  ☆189Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆162Updated 3 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆228Updated last month
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆230Updated 3 months ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆138Updated last year
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆193Updated 11 months ago
• BenevolentAI / MolBERT
  ☆133Updated 3 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆181Updated 2 months ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆180Updated 10 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆166Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆138Updated last year
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆135Updated last week
• pschwllr / MolecularTransformer
  ☆369Updated 3 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆179Updated 3 years ago
• devalab / molgpt
  ☆145Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆178Updated last week
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆331Updated 2 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆157Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆139Updated 4 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated last month
• oxpig / DeLinker
  ☆125Updated 2 years ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆295Updated last year
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆153Updated 5 years ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆117Updated 2 years ago