|
Forum: Bug Reports
|
|
Topic: Asses Prediction Quality bug
|
|
|
|
Topic: Merge File Issues
|
| Re: Merge File Issues [message #2179 is a reply to message #2173] |
Wed, 24 April 2024 13:49 |
thomas
Messages: 655
Registered: June 2014
|
Senior Member |
|
|
Hi Angus,
many thanks for the files. I could now reproduce the issue, which was caused by an old bug where existing columns were not re-analyzed after merging, when their values updated. Then, DataWarrior used outdated category lists for these columns resulting in Exceptions, when a category filter was applied.
This is now fixed and will be deployed in the next online-update.
Best wishes,
Thomas
|
|
|
|
|
Topic: Uncaught Exception: Null Stroke
|
| Uncaught Exception: Null Stroke [message #2177] |
Wed, 24 April 2024 04:45 |
Santora V
Messages: 4
Registered: March 2024
|
Junior Member |
|
|
I've recently been getting an "Uncaught Exception: Null Stroke" error message that persists even if I try to close the error window. I'm forced to close the entire program via the task manager.
It happens with multiple files that, up until recently, I've never had any problems with.
Is there anything I can do to fix this?
|
|
|
|
| Re: Uncaught Exception: Null Stroke [message #2180 is a reply to message #2177] |
Wed, 24 April 2024 13:54 |
thomas
Messages: 655
Registered: June 2014
|
Senior Member |
|
|
|
I have never seen that and I need to reproduce the problem to be able to fix it. Can you exactly guide me how to reproduce the problem possibly with a small example file? Which OS and DataWarrior version do you use?
|
|
|
|
|
Forum: Functionality
|
|
Topic: Combinatorial Library
|
| Re: Combinatorial Library [message #2181 is a reply to message #2161] |
Wed, 24 April 2024 14:04 |
thomas
Messages: 655
Registered: June 2014
|
Senior Member |
|
|
|
the resolution of you first image is a little low, but it seems that the atoms of your first reactant are not mapped to product atoms. In that case DataWarrior assumes the atoms in the product are not coming from the reactant and will not consider that reactant.
|
|
|
|
|
Forum: Cheminformatics
|
|
Topic: AllFragFp
|
| Re: AllFragFp [message #2182 is a reply to message #2165] |
Wed, 24 April 2024 14:45 |
thomas
Messages: 655
Registered: June 2014
|
Senior Member |
|
|
AllFragFp is substantially different from FragFp: it is hashed and uses 2048 bits. AllFragFp internally generates all substructures of a given molecule with up to 6 connected bonds including stereo chemistry. These substructures are converted into a canonical representation from which a hash code between 0 to 2047 is generated, for which the corresponding bit is set. The original idea was to accelerate the substructure search by a more discriminating descriptor than the FragFp. If the AllFragFp descriptor is available in a DataWarrior file, then DataWarrior uses that for substructure pre-screening. Since the sub-structure search is usually fast for mot more than some hundred thousand molecules, one shouldn't bother to use the AllFragFp. For many millions, however, it makes a significant difference.
Regarding the value of similarities calculated by this descriptor, I didn't really investigate it applicability domain. It certainly will produce very fine grained similarity values, but the SkeletonSpheres descriptor is will probably generate more intuitive ones, because by design single atom replacements cause less large losses of similarity compared to other substructure based descriptors.
|
|
|
|
Search
Help
Members
Register
Login
Home
