myStructure / News: Recent posts

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

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

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

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.