Verfahren und Speicher- und Abrufsystem von chemischen Formeln in einer Datenbank

摘要

The invention relates to a method and a device for storage of and searching for Markush formulae (1) in a database. Each formula is stored in the form of connectivity tables in a base file (14) and comprises a reference number and a preselection number. For each base file (14) formula and for the formula sought (3), stored in a form identical to the file formulae, the list of all the nodes comprising two immediate neighbours is determined, and for each of the nodes of this list, all the fragments of formulae with two environments, stemming from this node, are calculated. For a first fragment of the Markush formula sought, there are then extracted from the file of fragments formed a first list of reference numbers of the possible formulae, then possibly a second list and so on until a list stemming from fragments of formula of optimised length is formed. Finally, the preselection numbers of the Markush formula sought are compared with the preselection numbers of the formulae from the list stemming from fragments in order to obtain a final list of candidates.