openmolecules.org Forum: Functionality » Criteria for Evolutionary Library

Search
Help
Members
Register
Login
Home

Home » DataWarrior » Functionality » Criteria for Evolutionary Library (Criteria for Evolutionary Library)

Show: Today's Messages :: Polls :: Message Navigator

Criteria for Evolutionary Library [message #2392]

Fri, 07 March 2025 15:30

evehom
Messages: 12
Registered: May 2015
Location: Stockholm, Sweden

Junior Member

Hi,

I think the evolutionary library generation in combination with docking is a great tool. However, the list of criteria for driving the score seems to be fixed. Would it be possible to add:

non-hydrogen atom count
nasty functions
PAINS patterns

Many thanks/Evert

Report message to a moderator

[Message index]

Criteria for Evolutionary Library

By: evehom on Fri, 07 March 2025 15:30

Previous Topic:	Importing images
Next Topic:	Saving columns with user data after conformer generation to new file

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Jun 07 06:09:00 CEST 2025

Total time taken to generate the page: 0.07294 seconds