CVAE

CVAE is a software tool for de novo molecular design using a molecular generative model. The CVAE algorithm uses a conditional variational autoencoder.

Topic

Cheminformatics;Synthetic chemistry;Molecular modelling

Detail

  • Operation: Molecular model refinement

  • Software interface: Library

  • Language: Python/Tensorflow

  • License: CC-BY-NC-4.0

  • Cost: Free

  • Version name: -

  • Credit: The National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning.

  • Input: txt

  • Output: txt

  • Contact: Jaechang Lim ljchang94@kaist.ac.kr, Woo Youn Kim wooyoun@kaist.ac.kr

  • Collection: -

  • Maturity: -

Publications

  • Molecular generative model based on conditional variational autoencoder for de novo molecular design.
  • Lim J, Ryu S, Kim JW, Kim WY. Molecular generative model based on conditional variational autoencoder for de novo molecular design. J Cheminform. 2018 Jul 11;10(1):31. doi: 10.1186/s13321-018-0286-7. PMID: 29995272; PMCID: PMC6041224.
  • https://doi.org/10.1186/s13321-018-0286-7
  • PMID: 29995272
  • PMC: PMC6041224

Download and documentation

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