Separator in Indigo/Legio

[Lars Kolster Petersen]

Dear GGA

 

I’m currently using a command-line script for indigo to make combinatorial libraries of compounds – like Legio, but a lot faster. I was curious about one thing – is it possible to use another separator than “+” between the building block identifiers? For a three-component reaction e.g. xxxx_yyyy_zzzz instead of xxxx+yyyy+zzzz (“+” exchanged for “_”). I have attached the script I’m using, which originates from you.

 

Best regards

Lars

 

 

Lars Kolster Petersen, PhD
Vipergen

Gammel Kongevej 23A, 1st floor

DK-1610 Copenhagen V
Denmark
+45 25236680

l...@vipergen.com

web www.vipergen.com

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[Mikhail Rybalkin]

Dear Lars,

I understand your request but I wounder why cannot you simply replace "+" character with "_". In your script you can simply write:

      product_clone.setName(product_reaction.name().replace('+', '_'))

The reason for "+" is that we support also multistep reactions if you enable option "rpe-multistep-reactions" to "true". In this case you will get names like (M1+M2)+(M1+M2) or ((M1+M2)+M2)+M2 assuming you have two molecules with names M1 and M2. I think it is much clear than (M1_M2)_(M1_M2). If we add a separator parameter then we have to add also additional parameters for "(" and ")" (for example if someone wants   square brackets: [M1+M2]+[M1+M2]).

Could you replace + with _ in your script because I think such solution is better if it works for you?

With best regards,

Mikhail Rybalkin

GGA Software Services LLC

http://ggasoftware.com

On Thursday, April 4, 2013 11:08:32 AM UTC+4, Lars Kolster Petersen wrote:

Dear GGA

 

I’m currently using a command-line script for indigo to make combinatorial libraries of compounds – like Legio, but a lot faster. I was curious about one thing – is it possible to use another separator than “+” between the building block identifiers? For a three-component reaction e.g. xxxx_yyyy_zzzz instead of xxxx+yyyy+zzzz (“+” exchanged for “_”). I have attached the script I’m using, which originates from you.

 

Best regards

Lars

 

 

Lars Kolster Petersen, PhD
Vipergen

Gammel Kongevej 23A, 1st floor

DK-1610 Copenhagen V
Denmark
+45 25236680

***@***.com