| Enumerating Combinatorial Libraries [message #1429] |
Sat, 23 October 2021 15:21  |
ELFritzen
Messages: 47
Registered: November 2019
Location: North Carolina, US
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Member |
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I've been enumerating combinatorial libraries in Datawarrior, and it works pretty well. I was wondering if it is possible to save both the generic reaction and the reactant inputs with the enumerated Datawarrior File. As long as the enumerated library file is open, I can return to "enumerate combinatorial library" and make changes to the reactant inputs. I can save the enumerated Datawarrior file, but if I close the file and re-open, I have to re-enter the generic reaction and all the inputs. I know I can save the generic reaction and recall that. It's the reactant inputs that I'd like to save as well so I don't have re-enter them.
Thanks
Ed Fritzen
Ed Fritzen
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| Re: Enumerating Combinatorial Libraries [message #1430 is a reply to message #1429] |
Thu, 28 October 2021 20:27  |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Reformulated as a feature suggest: At present, we define and map a typical reaction (.rdf file) and reagents (.sdf file(s)) accordingly to generate a library saved as .dwar file. For a) a subsequent revision how this library was built, or b) a later correction, or extension of the set of reagents submitted to build the library, one has to retain all of these files.
However, it would be an advantage if the .dwar file were a container of all of these files' content, beyond of storing only the library generated. Then, while reading a .dwar file, Chemistry -> Enumerate Combinational Library would display promptly the generic reaction used earlier (ready to be exported as an .rdf), and offer export of reagent .sdf, too. Conceptually, this were in line with access/subsequent edit of the formulae of Data -> Add Calculated Values already provided.
Norwid
[Updated on: Fri, 29 October 2021 07:45] Report message to a moderator |
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