Alternatives and similar repositories for deepsmiles

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

• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• connorcoley / scscore
  ☆105Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 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…
  ☆186Updated 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…
  ☆79Updated 4 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆146Updated 2 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated 2 weeks ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆132Updated 6 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆80Updated 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
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆77Updated 6 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆191Updated last year
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆166Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆141Updated last year
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆89Updated 2 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆240Updated 2 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆154Updated 5 years ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆147Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆178Updated 3 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆167Updated last year
• oxpig / DeLinker
  ☆128Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆186Updated 4 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated 10 months ago
• MolecularAI / ReinventCommunity
  ☆165Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• pulimeng / DeepDrug3D
  A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
  ☆103Updated 4 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆194Updated last month