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• new documentation page

  There is now a documentation page for myStructure. For more information check the project web site or http://www.rcc.org.yu

  posted by damjan_krstajic 1043 days ago

• mystructure new release

  mystructure v0.2.1.1 is released. There are few cosmetic changes and additions to its api

  posted by damjan_krstajic 1048 days ago

• released version 0.2.1.1

  New version of myStructure is released. It has few cosmetic changes and additions to its api. There are two new commands: a) my_descriptors_statistics which calculates mean, sd and size of each descriptor b) my_get_nearest_smiles returns a file with smiles that are nearest to a point in the descriptor space

  posted by damjan_krstajic 1048 days ago

• mystructure mystructure_02_01_01 file released: mystructure-02_01_01.tar

  New api

  posted 1048 days ago

• File released: /mystructure/mystructure_02_01_01/mystructure-02_01_01.tar

  posted 1048 days ago

• Tracker artifact added

  damjan_krstajic created the tab separated smiles txt file artifact

  posted by damjan_krstajic 1149 days ago

• the first release on sourceforge

  myStructure is an open-source database application that stores chemical structures, their calculated descriptors and property values. It uses open source CDElib for chemical structure manipulations and mySQL as its database. It comes with a set of descriptor calculators and a set of methods for filtering the descriptors based on correlation with property values. Ideal for QSAR specialists.

  posted by damjan_krstajic 1252 days ago

• Tracker artifact added

  damjan_krstajic created the reporting problematic compounds artifact

  posted by damjan_krstajic 1252 days ago

• Tracker artifact added

  damjan_krstajic created the insertion when the data is wrong artifact

  posted by damjan_krstajic 1252 days ago

• Tracker artifact added

  damjan_krstajic created the mystructure_set_smiles: multiple words for compound-id artifact

  posted by damjan_krstajic 1252 days ago