Zinc Molecule Dataset from Constrained Graph Variational Autoencoders for Molecule Design
Liu, Qi and Allamanis, Miltiadis and Brockschmidt, Marc and Gaunt, Alexander L.

250k_rndm_zinc_drugs_clean.zip 33.94MB
Type: Dataset
Tags: zinc, graph generation, molecule generation

Bibtex:
@article{liu2018constrained,
title= {Zinc Molecule Dataset from Constrained Graph Variational Autoencoders for Molecule Design},
author= {Liu, Qi and Allamanis, Miltiadis and Brockschmidt, Marc and Gaunt, Alexander L.},
journal= {The Thirty-second Conference on Neural Information Processing Systems},
year= {2018},
abstract= {ZINC is a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats. ZINC also contains over 750 million purchasable compounds you can search for analogs in under a minute. Sterling and Irwin, J. Chem. Inf. Model, 2015 http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00559

This particular dataset comes from the paper Constrained Graph Variational Autoencoders for Molecule Design, Qi Liu, Miltiadis Allamanis, Marc Brockschmidt, Alexander L. Gaunt. },
keywords= {zinc, graph generation, molecule generation},
terms= {},
license= {},
superseded= {},
url= {https://github.com/Microsoft/constrained-graph-variational-autoencoder}
}

Hosted by users:

Send Feedback Start
   0.000004
DB Connect
   0.000421
Lookup hash in DB
   0.000566
Get torrent details
   0.000564
Get torrent details, finished
   0.000513
Get authors
   0.000075
Parse bibtex
   0.000175
Write header
   0.000463
get stars
   0.000401
home tab
   0.003462
render right panel
   0.000010
render ads
   0.000065
fetch current hosters
   0.000716
Done