mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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Get rid of too many descriptor caches #22

Closed mojaie closed 4 years ago

mojaie commented 4 years ago

@cache macro enables reuse of intermediate results of molecular descriptor calculation for fast computation, but I don't know whether it is really effective.

Tentatively I wll remove @cache from molecular descriptor functions except for computationally expensive and frequently used functions listed below.

mojaie commented 4 years ago

Here is a benchmark result of execution times of descriptor functions per 20 molecules, n=100, median. At least, SSSR caching seems to be very effective.

スクリーンショット 2020-07-26 8 59 21
mojaie commented 4 years ago

Execution times per molecule of descriptor functions , (20 molecules dataset, n=100, median). Caching valence arrays (lonepair, valence and apparentvalence) may work.

スクリーンショット 2020-07-27 0 21 00
mojaie commented 4 years ago

0d84cb7