/DecoyFinder

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Commits on Sep 20, 2012

  1. use the right LICENCE.html

    @ssorgatem
    ssorgatem committed Sep 20, 2012
    397664f
Commits on Jun 4, 2012

  1. use crossplatform os.pathsep

    @ssorgatem
    ssorgatem committed Jun 4, 2012
    f4bd785
Commits on Apr 27, 2012

  1. add indy fingerprint and IO support

    @ssorgatem
    ssorgatem committed Apr 23, 2012
    9f7d2c5
Commits on Apr 10, 2012

  1. Merge branch 'master' of github.com:URVnutrigenomica-CTNS/DecoyFinder

    @ssorgatem
    ssorgatem committed Apr 10, 2012
    746fa42

  2. allow the use of OpenBabel, the CDK and the RDkit as backends to Deco…

    @ssorgatem
    ssorgatem committed Apr 10, 2012 
    …yFinder; added also support for different fingerprint types
    09e0b95
Commits on Apr 4, 2012

  1. Change README extensions in order to make github recognize its markdo…

    @ssorgatem
    ssorgatem committed Apr 4, 2012 
    …wn syntax
    ad05cb1

  2. Fix a typo in README.txt

    @ssorgatem
    ssorgatem committed Apr 4, 2012
    3c997b7

  3. run when rdk is missing

    @ssorgatem
    ssorgatem committed Apr 4, 2012
    30702d3

  4. update unique option tooltip and whatsthis to make them clearer

    @ssorgatem
    ssorgatem committed Apr 4, 2012
    08eb9bc
Commits on Apr 3, 2012

  1. optimized isdecoy() for rdk without disturbing pybel

    @ssorgatem
    ssorgatem committed Apr 3, 2012
    c6197ea

  2. add rdkit backend support -- it seems to be faster!

    @ssorgatem
    ssorgatem committed Apr 3, 2012
    84ff85c

  3. ported to jython and the cdk

    @ssorgatem
    ssorgatem committed Apr 3, 2012
    a602f56

  4. implement database read support

    @ssorgatem
    ssorgatem committed Apr 3, 2012
    e9388af
Commits on Apr 2, 2012

  1. improve known decoy loading algorithm too

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    059e3e0

  2. Some more loop fine tuning

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    26a0dde

  3. main algorithm optimization -- 600% performance boost (yes, 600%)

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    abc21ba

  4. optimized isdecoy(), some performance gain

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    5129665

  5. remove .caldesc(); now all properties are calculated only once, on de…

    @ssorgatem
    ssorgatem committed Apr 2, 2012 
    …mand
    6f2cbbc

  6. make the internal string representation an attribute of ComparableMol

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    58e1236

  7. add support for using different line formats for indexing

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    efece06

  8. remove bad ideas and done things from TODO

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    b0aad1b

  9. replace pritn by a debug function

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    81cba1d

  10. updated TODO list

    @ssorgatem
    ssorgatem committed Jan 3, 2012
    758ce8b

  11. remove unnecesary calls to iterkeys

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    86f44bf

  12. Try to avoid errors due to broken molecules

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    5618477

  13. be broken molecule-safe

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    9e0e1f9

  14. fix typo in a comment

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    bab6c76

  15. update version number

    @ssorgatem
    ssorgatem committed Apr 2, 2012
    98e6df6
Commits on Mar 30, 2012

  1. update "unique" option GUI description and default value

    @ssorgatem
    ssorgatem committed Mar 30, 2012
    63cf6e6
Commits on Mar 26, 2012

  1. README was actually only about installation instructions. Renamed to …

    @ssorgatem
    ssorgatem committed Mar 26, 2012 
    …INSTALL.txt and added a true README.txt
    04eff3f

  2. Change to GNU AGPL

    @ssorgatem
    ssorgatem committed Mar 26, 2012
    63193e7

  3. update .gitignore

    @ssorgatem
    ssorgatem committed Mar 26, 2012
    0a09449

  4. remove a bunch of empty docstrings

    @ssorgatem
    ssorgatem committed Mar 26, 2012
    5c7e203

  5. update settings management to include the unique option

    @ssorgatem
    ssorgatem committed Mar 26, 2012
    30a55c4
Commits on Mar 23, 2012

  1. refactor to avoid name collision with builtins

    @ssorgatem
    ssorgatem committed Mar 23, 2012
    10d671e