openmolecules.org

 
Home » DataWarrior » Bug Reports » Combinatorial library issues
Combinatorial library issues [message #834] Sat, 28 March 2020 12:24 Go to next message
timritchie is currently offline  timritchie
Messages: 15
Registered: February 2015
Location: St Albans, UK
Junior Member
Hello,
I've been having problems with generating combichem libraries with the new version (5.2).
Sets of reagents that worked previously now are not accepted as valid.
Also I cannot map the atoms between reagents and products even for simple transformations.
Has something changed in the new version?
Thanks and regards,
Tim Ritchie.

Report message to a moderator

Re: Combinatorial library issues [message #835 is a reply to message #834] Sun, 29 March 2020 14:08 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 745
Registered: June 2014
Senior Member
Hi Tim,
there changed a lot in the combinatorial library creation: There are new templates and the exclude group logic was improved, but the mechanism to generate product structures stayed more or less the same. Semi-automatic atom mapping should work as before. Can you send me a small example with clear description how to reproduce a problem? Then I will make sure that is is solved.
Thanks in advance and sorry for the inconvenience, Thomas

Report message to a moderator

Re: Combinatorial library issues [message #871 is a reply to message #835] Fri, 24 April 2020 10:45 Go to previous messageGo to next message
amorrison
Messages: 39
Registered: March 2016
Member
Hi Thomas,
I too have been having some issues with combinatorial enumeration. I've attached a couple of screenshots of a fairly simple pyrazole formation where I would like to include anilines and aminopyridines. I think the reaction and mapping looks right, but it wont accept the aniline example.
Any help would be appreciated.
Thanks,
Angus

Report message to a moderator

Re: Combinatorial library issues [message #874 is a reply to message #871] Sun, 26 April 2020 18:24 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 745
Registered: June 2014
Senior Member
Hi Angus,
I have tried to reproduce with the current development version and with 5.2.1. In both cases I don't get an error. Strange is also the mapping, which in your picture doesn't complete. When I manually map just two or three of your manually mapped atoms, then all the others are automatically mapped.

Do you use an older version than 5.2.1? If yes, I suggest to update to 5.2.1 and then even replace with newest builds from openmolecules.org/datwarrior/dw521win.zip (or dw521x.zip for Linux or Mac).

Thomas

Report message to a moderator

Re: Combinatorial library issues [message #876 is a reply to message #874] Mon, 27 April 2020 13:41 Go to previous message
amorrison
Messages: 39
Registered: March 2016
Member
Thanks Thomas, not sure how I managed it but working now. Angus

Report message to a moderator

Previous Topic: 3D coordinates of hydrogen atom lost for structures containing positive charged nitrogen
Next Topic: Evolutionary algorithm
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Fri Apr 17 21:33:26 CEST 2026

Total time taken to generate the page: 0.00566 seconds
openmolecules.org