Journal
MOLECULES
Volume 15, Issue 8, Pages 5079-5092Publisher
MDPI AG
DOI: 10.3390/molecules15085079
Keywords
open-source; checkmol; matchmol; functional groups; structure databases
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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.
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