[octet-devel] Top 30 - JOELib2 (also JOELib/Openbabel) caller hierarchy for algorithms

[Joerg K. W. <we...@in...>]

Hi all,

So if you are thinking about possible speed-ups and optimization tasks, 
here are the most frequent dependencies. They are cached anyway, at 
least until you do not call molecule.endModify(nukeData=true). Being 
really exact this means, that the largest runtime for each algorithm 
bounds the whole dependency tree runtime ... see also Cormen, 
Leiserson,Rivest: Introduction to Algorithms for O-Notation and 
runtime-complexity definition:

283	joelib2.feature.types.atomlabel.AtomInRing
196	joelib2.feature.types.atomlabel.AtomIsHydrogen
166	joelib2.feature.types.atomlabel.AtomImplicitValence
162	joelib2.feature.types.atomlabel.AtomHybridisation
162	joelib2.feature.types.atomlabel.AtomHeavyValence
155	joelib2.feature.types.bondlabel.BondInRing
151	joelib2.feature.types.atomlabel.AtomInRing
137	joelib2.feature.types.bondlabel.BondInAromaticSystem
137	joelib2.feature.types.atomlabel.AtomInAromaticSystem
136	joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
136	joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
132	joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
132	joelib2.feature.types.atomlabel.AtomIsElectronegative
132	joelib2.feature.types.atomlabel.AtomInRingsCount
132	joelib2.feature.types.atomlabel.AtomBondOrderSum
131	joelib2.smarts.SMARTSParser
130	joelib2.smarts.SMARTSPattern
99	joelib2.data.AtomTyper
45	joelib2.ring.RingDetector
26	joelib2.feature.types.atomlabel.AtomIsOxygen
24	joelib2.smarts.ProgrammableAtomTyper
22	joelib2.data.ElementHolder
20	joelib2.feature.types.atomlabel.AtomInRing
18	joelib2.feature.types.bondlabel.BondIsClosure
15	joelib2.feature.types.atomlabel.AtomIsNitrogen
13	joelib2.feature.types.atomlabel.AtomIsSulfur
13	joelib2.data.AromaticityTyper
12	joelib2.feature.types.atomlabel.AtomIsCarbon
11	joelib2.algo.BFS
10	joelib2.feature.types.DistanceMatrix

Kind regads, Joerg
-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de
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