Alternatives and similar repositories for mso

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

• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆89Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated last week
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆89Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• 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
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆133Updated 7 months ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆81Updated last year
• connorcoley / scscore
  ☆105Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆91Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆52Updated 5 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆83Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 10 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• wenhao-gao / SynNet
  ☆92Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆46Updated 4 years ago
• molecularinformatics / roshambo
  ☆85Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆69Updated 5 months ago