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Laboratory
for ChemoMetrics Kurt
Varmuza c/o Vienna
University of Technology (Austria) |
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Software
SubMat |
Substructure
searches in chemistry and
related tasks |
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Overview Chemical structures in Molfile/SDF-format are
processed for * * substructure searches (binary substructure
descriptors), * duplicate search, * symmetry recognition (automorphism), * maximum common substructures. |
Software SubMat is a stand alone program (exe-file). Operating
modes: *
interactive, * remote
(for instance by call from R, etc.). Input of
chemical structure data: SDF-file. Output of
results: text file. |
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Origin Authors: H. Scsibrany and K. Varmuza Programmer: H. Scsibrany Heinz Scsibrany
(1965-2010) passed away due to a sudden and severe disease. Owing to unfortunate circumstances the program sources
and most of the documentation were lost. SubMat
can be used only "as is". Several successful applications proofed
the reliability of SubMat. |
Collaboration The
software and a short documentation can be provided for collaborations in
common scientific projects. Kurt Varmuza | www.lcm.tuwien.ac.at/vk/ c/o Vienna
University of Technology * [Papers}. [Applications] |