bmstu iu9-81 cheminformatics labs on haskell
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Updated
Jul 8, 2013 - Haskell
bmstu iu9-81 cheminformatics labs on haskell
Interface do sistema ThermInfo
Ideas for chemical similarity searches in MongoDB.
A fork from original gabedit repository at sourceforge with better NWChem support
Some scripts (mainly Python 3) which I made during my studies of Bioinformatics at University of Chemistry and Technology in Prague (http://www.vscht.cz/?jazyk=en)
Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data
Optical Chemical Structure Recognition Tool (based on OSRA)
The source for the ReactSearch project's website.
Spectrophore technology with part of it in C++/Boost
Repository with the Latex source code for the CDK III paper.
chemical graph theory library for JavaScript
Data analysis and prediction of small-molecule accumulation in Gram-negative bacteria
Chemical reaction balancing web service
A framework for 3D molecular fields calculations
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
[Inactive] Moved to new repository Kiwiii
[Inactive] Moved to new repository Flashflood
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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