Hello all, We (SciTouch LLC) recently published our cheminformatics toolkit called Indigo. It consists of five software products:
Bingo: Cartridge for Oracle database supporting a wide range of searches in molecule and reaction databases. Dingo: Molecule and reaction rendering library with cairo backend Cano: Canonical SMILES computation library Deco: R-Group deconvolution and scaffold detection library Nucleo: Nucleotide chain handling Our site: http://opensource.scitouch.net/indigo/ It is all free and open-source and licensed under the terms of GPL v3. All was written from scratch in C++, while some components also are presented with Java and C# libraries and command-line utilities. The source code provided contains original implementations of many algorithms: - spanning tree building - biconnected components extraction - substructure matching (subgraph isomorphism) - affine transformation matching (Kabsch Alignment) - chemical conformation matching - 3D constraints matching - cycle enumeration, aromaticity perception - aromaticity matching and de-aromatizaion - tautomer (sub)structure matching - resonance (sub)structure matching (pi-systems matching) - canonical SMILES saver (with stereochemistry) - 2D layout (conversion from SMILES to well-drawn Molfile) - maximum common subgraph (MCS) of two structures - exact MCS of an arbitrary amount of structures - enumeration of sub-trees - reaction substructure matcher - reaction atom-to-atom mapping (AAM) - molecule and reaction fingerprinting The supported formats are: Molfiles 2000/3000, Rxnfiles, SMILES, and Reaction SMILES. Some Chemaxon extensions for SMILES are supported. We are very interested in any feedback, including critics, suggestions of further development, comparison with existing tools, and bug reports. We will be very pleased with any possibility of developing the SMILES format. For near future, we are planning InChI support and more Java/Ruby/Python interfaces for our components. We have prepared 3 news-groups for discussing Indigo. You can see the links on the main page. With best regards, Dmitry ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
