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Essential Cheminformatics
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PathFingerprinter hangs on Brevetoxin B structure. #15

Closed metamolecular closed 14 years ago

metamolecular commented 14 years ago

Loading Brevetoxin B molfile (http://chempedia.com/substances/8-8627-1027-6658.mol) followed by returning default fingerprint with PathFingerprinter takes longer than 30 seconds.

Sample code here:

http://gist.github.com/331672

metamolecular commented 14 years ago

Link to molfile is:

http://chempedia.com/substances/8-8627-1027-6658.mol

metamolecular commented 14 years ago

Solution was to implement optional ring size limit for HanserCycleTraverser.