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#55 Maximum common substructure?

2.1
open
Joerg Kurt Wegner
None
7
2012-10-23
2005-08-25
Anonymous
No

Is there any method to generate (e.g., a SMILES string) a
representation of the maximum common substructure between two
or more compounds?

Discussion

  • Nobody/Anonymous

    Nobody/Anonymous - 2005-10-29

    Logged In: NO

    The maximum common substructure detection algorithm
    described by Krissinel and Henrick in Software: Practice and
    Experience
    Volume 34, Issue 6 , Pages 591 - 607, is easy to implement
    and reasonably fast for small (drug-size) molecules.

     

  • Joerg Kurt Wegner

    Joerg Kurt Wegner - 2006-01-27

    Logged In: YES
    user_id=169818

    Easy and good might be a difference to general and usefull
    for prototyping. Assign it to me, I have already some code
    for that I must 'only' transform to C++.

    @ARTICLE{bk73,
    author = {C. Bron and J. Kerbosch},
    title = {{F}inding all cliques of an undirected graph},
    journal = {Communications of the ACM},
    year = {1973},
    volume = {16},
    pages = {575--577},
    owner = {wegner@users.sf.net},
    groupsearch = {0},
    url = {http://www.netlib.org/tomspdf/457.pdf},
    }

    @MISC{aj88,
    author = {D. Applegate and D. S. Johnson},
    title = {dfmax.c [{C} program, {O}nline], available at
    ftp://dimacs.rutgers.edu/pub/challenge/graph/solvers},
    year = {1988},
    owner = {wegner@users.sf.net},
    url =
    {ftp://dimacs.rutgers.edu/pub/challenge/graph/solvers/dfmax.
    c},
    }