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
--
Never mistake motion for action.
(E. Hemingway)
Never mistake action for meaningful action.
(Hugo Kubinyi,2004)
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