openmolecules.org

 
Home » DataWarrior » Functionality » Medchem rules (one click option)
Medchem rules [message #1679] Sat, 16 July 2022 14:17
sansun is currently offline  sansun
Messages: 49
Registered: April 2019
Member
Hi Thomas

I was wondering if you are planning to add a direct way of implementing various MedChem rules such as rule of 5, Veber's criteria, PAINS, etc.?

Currently, we can do it using 'Calculated Column' but not very efficiently. I understand 'creating macro' is another option. However, I found that as the version change, sometimes column name changes and hence, macros created with the previous versions are sometimes incompatible with the new ones.

Thanks
SS
Previous Topic: Row wise chemical reaction
Next Topic: Updating columns
Goto Forum:
  


Current Time: Thu Nov 21 18:05:57 CET 2024

Total time taken to generate the page: 0.03079 seconds