package fasmifra

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Molecular Generation by Fast Assembly of SMILES Fragments

Install

github.com Readme GPL-3.0-or-later License Edit opam file

Authors

  1. F
    Francois Berenger

Maintainers

  1. U
    unixjunkie@sdf.org

Sources

v1.1.0.tar.gz
md5=d12b87ec8a1a361ef4d9fa1c23615869

Description

Generate molecules fast given a molecular training set.

Properties of the generated molecules might significantly match those of the training set (training set distribution matching).

Reference implementation for a submitted manuscript.

Published: 02 Sep 2021

Dependencies (10)

  1. conf-python-3 >= "1.0.0"
  2. conf-rdkit >= "1"
  3. line_oriented >= "1.0.0"
  4. parany >= "12.0.0" & < "13.0.0"
  5. ocaml
  6. minicli >= "5.0.0"
  7. dune >= "1.11"
  8. dolog >= "6.0.0"
  9. batteries >= "3.3.0"
  10. base-unix

Dev Dependencies

None

Used by

None

Conflicts

None