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Molecules. 2010 Jul 27;15(8):5079-92. doi: 10.3390/molecules15085079.

Functionality pattern matching as an efficient complementary structure/reaction search tool: an open-source approach.

Author information

1
Department of Drug and Natural Product Synthesis, University of Vienna, Althanstrasse 14, Vienna, Austria. norbert.haider@univie.ac.at

Abstract

An open-source software package for creating and operating web-based structure and/or reaction databases is presented. Besides standard search capabilities (text, structure/substructure/similarity), the system offers a fast additional search option, entirely based on binary pattern matching, which uses automatically assigned functional group descriptors.

PMID:
20714286
PMCID:
PMC6257694
DOI:
10.3390/molecules15085079
[Indexed for MEDLINE]
Free PMC Article

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