Speed problem in openchemlib-js

[lpatiny]

In javascript the 'long' type does not exists and need to be transpile in a large function. This seems to be the problem in openchemlib-js and explains the difference in speed between java and javascript.

https://github.com/Actelion/openchemlib/blob/master/src/main/java/com/actelion/research/chem/CanonizerBaseValue.java#L49

Would it be possible to create a method that use int instead of long in the method ?

[thsa]

Dear Luc, I hope you had a relaxing time during recent days. Your mail reminded me that we were supposed to meet virtually in the last year. Are you available via Teams or Skype or some other means? I suggest, we meet in the next days to just get a small mutual update... Best wishes, Thomas PS: I believe, one could set a static bit in the CanonizerBaseValue class, that would cause it then to use int instead of long. A JS-program then would have to set this bit just once at its initialization.

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________________________________ Von: Luc Patiny <[email protected]> Gesendet: Montag, 4. Januar 2021 15:58 An: Actelion/openchemlib <[email protected]> Cc: Subscribed <[email protected]> Betreff: [Actelion/openchemlib] Speed problem in openchemlib-js (#63) In javascript the 'long' type does not exists and need to be transpile in a large function. This seems to be the problem in openchemlib-js and explains the difference in speed between java and javascript. https://github.com/Actelion/openchemlib/blob/master/src/main/java/com/actelion/research/chem/CanonizerBaseValue.java#L49<https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FActelion%2Fopenchemlib%2Fblob%2Fmaster%2Fsrc%2Fmain%2Fjava%2Fcom%2Factelion%2Fresearch%2Fchem%2FCanonizerBaseValue.java%23L49&data=04%7C01%7Cthomas.sander%40idorsia.com%7Cfbf5578c6dd649abf5dd08d8b0c136b2%7Cbb9214bf0cb941fdbd55d0c1c3eda110%7C0%7C0%7C637453691185301877%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=Jogn1qQFHfHmr1m6ExBw3v6gRvn5AETnioP75JSKC9A%3D&reserved=0> Would it be possible to create a method that use int instead of long in the method ? — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2FActelion%2Fopenchemlib%2Fissues%2F63&data=04%7C01%7Cthomas.sander%40idorsia.com%7Cfbf5578c6dd649abf5dd08d8b0c136b2%7Cbb9214bf0cb941fdbd55d0c1c3eda110%7C0%7C0%7C637453691185311836%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=9SDTfWsxVpe07ECj%2BMUUNcGKyYGUs084C8B9UgIRxho%3D&reserved=0>, or unsubscribe<https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FACNFEBRNSPMW5BYGW2OZDELSYHJRXANCNFSM4VTECXBQ&data=04%7C01%7Cthomas.sander%40idorsia.com%7Cfbf5578c6dd649abf5dd08d8b0c136b2%7Cbb9214bf0cb941fdbd55d0c1c3eda110%7C0%7C0%7C637453691185311836%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=EqIbhH1HfqQC2wzou5f7kboO%2BlTzi1ZqjFdCnTpatzw%3D&reserved=0>. The information of this email and in any file transmitted with it is strictly confidential and may be legally privileged. It is intended solely for the addressee. If you are not the intended recipient, any copying, distribution or any other use of this email is prohibited and may be unlawful. In such case, you should please notify the sender immediately and destroy this email. The content of this email is not legally binding unless confirmed by letter. Any views expressed in this message are those of the individual sender, except where the message states otherwise and the sender is authorized to state them to be the views of the sender's company.

[lpatiny]

@thsa I sent you a private message by email and wonder if you received it.

[BobHanson]

FYI - OpenChemLib./Java is now integrated into Jmol/SwingJS. There is no long-value issue there, as SwingJS handles long in a relatively fast, compact way. Luc, how are your processing long in JavaScript? Maybe we can run some comparisons.

[lpatiny]

We are using GWT for transpilation and a long is converted to a javascript class. We are loosing a speed factor of 2.5x as compared with int implementation for substructure search for example. A WASM implementation of openchemlib that supports long would be nice to have and could be the direction to go.