|
Forum: Bug Reports
|
|
Topic: Merge File Issues
|
| Merge File Issues [message #2163] |
Wed, 17 April 2024 10:39 |
amorrison
Messages: 34
Registered: March 2016
|
Member |
|
|
Hi,
I recently updated to v6.01.03 and now seem to have an issue with merging data from another file.
The workflow I have is as follows. I have a DataWarrior file that I update with new compounds weekly in DataWarrior I use the advanced stereochemistry flags to indicate chirality. I then export this as an SDF file to calculate properties in another programme, which is then exported as a new SDF file.
As this application does not handle v3000 file format I lose the chiral flags in the structures. When I open the new annotated SDF file (which has the additional compounds) I have been replacing the structures (via merge) with the previously prepared ones in DW with chiral flag annotations. This has worked great until today. Now when I do this all the column filters are lost I can see from the row count they are there but the new compounds I have just added are hidden. Disabling all row filters and resetting all row filters has no effect.
Any help on this one?
Many thanks,
Angus
|
|
|
|
| Re: Merge File Issues [message #2164 is a reply to message #2163] |
Wed, 17 April 2024 12:31 |
nbehrnd
Messages: 208
Registered: June 2019
|
Senior Member |
|
|
Hello Angus,
can you afford to drop `&` and `or`, the extended stereochemistry of .sdf files (V3000) and subsequently work with the elder syntax of version 2000 instead? The .dwam macro file attached below will export the DW structure array, and exports the subsequent columns as a tag trailing each entry. The file format can be re-read by DW, and hence be serve to merge with an other file, too.
Norwid
|
|
|
|
Search
Help
Members
Register
Login
Home
