Re: Macro for evolutionary library (EL) in Datwarrior (DW) [message #1697 is a reply to message #1696] |
Tue, 09 August 2022 22:06 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to previous message](/forum/theme/myThemeWithHFCSS/images/down.png) |
nbehrnd
Messages: 211 Registered: June 2019
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Senior Member |
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Dear Jon,
when generating an evolutionary library, DataWarrior offers (at least) twice to use a set of molecules from a .sdf or a .dwar as reference; in the screen photo below, they are marked by (A) and (B).
![/forum/index.php?t=getfile&id=581&private=0](/forum/index.php?t=getfile&id=581&private=0)
Should your question be understood in lines of «instead of molecules of an (of one) EL to be similar enough to a set of e.g., 20 molecules defined in box A, you would rather generate 20 EL where each of these reference molecules is a unique seed for an individual EL (more like an iteration)»?
Anyway, a .dwar and macro .dwam to represent a minimal working example (even if it currently stops after the first molecule of reference) to complement your question would be welcomed.
Norwid
[Updated on: Tue, 09 August 2022 22:19] Report message to a moderator
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