Alternatives and similar repositories for deepsmiles

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

• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆131Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆188Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆83Updated 5 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆78Updated 6 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆118Updated 2 years ago
• connorcoley / scscore
  ☆108Updated 4 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆160Updated 6 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆144Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆159Updated 3 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆137Updated 10 months ago
• kheyer / Retrosynthesis-Prediction
  Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
  ☆64Updated 6 years ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆96Updated 2 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated last month
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆150Updated last week
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆195Updated 4 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆178Updated 2 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆242Updated 2 years ago
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆167Updated 2 years ago
• connorcoley / ochem_predict_nn
  ☆113Updated 7 years ago
• MolecularAI / ReinventCommunity
  ☆170Updated 3 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆124Updated 3 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• oxpig / DeLinker
  ☆133Updated 3 years ago