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Re: Macro for evolutionary library (EL) in Datwarrior (DW) [message #1712 is a reply to message #1711]

Sat, 27 August 2022 17:20

nbehrnd
Messages: 235
Registered: June 2019

Senior Member

Dear Jon,

thanks to Thomas' new update of DW for Mac/Linux (packaged 2022-08-27 15:02), I generated a new (tiny) set of random molecules (file Random_Molecules.dwar) used to record a toy macro (1to1.dwam) to loop over the first three entries of the molecule library, to pick one molecule at a time as 1st generation molecule of the evolutionary library. For now, only a computationally affordable criterion of fitness was set (molecular weight .lt. 400 g/mol).

When I let this macro work*, it generates three individual evolutionary libraries. Instead of a set of multiple molecules, there is only one molecule as seed for this new collection.

Does this matches better your intent mentioned by August 9th? If this were the case, one could now reflect about further work along this direction; 1) about an approach which doesn't stop after the third cycle. And 2) instead of the current pick of seed molecules by structure to address the input by row number in Random_Molecules.dwar.

Norwid

*) DW 5.5.0 with the afternoon update 2022-08-27 15:02 in Linux Debian 12/bookworm. Both Random_Molecules.dwar as well as the macro 1to1.dwam were in the same folder (Desktop) during the test run. The path for the new data deposits (here three lines), e.g.

fileName=/home/norwid/Desktop/Evolutionary_Library_01.dwar

in 1to1.dwam requires an update to your environment accessible.

Attachment: Random_Molecules.dwar
(Size: 5.37KB, Downloaded 525 times)
Attachment: 1to1.dwam
(Size: 2.08KB, Downloaded 552 times)
Attachment: Evolutionary_Library_01.dwar
(Size: 27.04KB, Downloaded 489 times)
Attachment: Evolutionary_Library_02.dwar
(Size: 25.75KB, Downloaded 543 times)
Attachment: Evolutionary_Library_03.dwar
(Size: 45.04KB, Downloaded 492 times)

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[Message index]

		Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Tue, 09 August 2022 14:42
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Tue, 09 August 2022 22:06
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Sun, 21 August 2022 19:31
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Mon, 22 August 2022 15:11
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Mon, 22 August 2022 17:57
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Tue, 23 August 2022 21:58
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Tue, 23 August 2022 23:28
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Fri, 26 August 2022 15:25
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Fri, 26 August 2022 15:40
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Sat, 27 August 2022 14:12
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Sat, 27 August 2022 15:06
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Sat, 27 August 2022 17:20
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Mon, 05 September 2022 01:39
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Tue, 06 September 2022 08:05
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Thu, 08 September 2022 16:17
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Thu, 08 September 2022 16:22
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Thu, 08 September 2022 20:15
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Sun, 11 September 2022 15:33
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Mon, 12 September 2022 00:21
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: thomas on Tue, 13 September 2022 21:45
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Tue, 30 August 2022 17:56
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: nbehrnd on Tue, 30 August 2022 19:56
		Re: Macro for evolutionary library (EL) in Datwarrior (DW) By: Jo W on Sun, 04 September 2022 19:57

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