-
L 02/26/2022 - 21:53:18: [AMXX] Load error 17 (invalid file format or version) (plugin "csgo_remake.amxx")
L 02/26/2022 - 21:53:18: [AMXX] Load error 17 (invalid file format or version) (plugin "csgo…
-
I have an issue with DataSGroups. In my environment (accessing inchi.dll via old C interface) I always get valid output. With jna-inchi, I get only valid output without DataSGroups. Is this an issue o…
-
when using `InChIGeneratorFactory` to create an `IAtomContainer` from an Inchi and then asking to generate coordinates now throws a NullPointerException. This worked in CDK 2.6 before the migration t…
-
**Steps to reproduce:**
1. call indigo/convert
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
gross-formula-add-isotopes: true
gross-…
-
## Summary
Trying to iterate through the `compounds` collection in our MongoDB using the `Compounds` document fails
## Background
using mongoengine, you can iterate through documents in your data…
-
- [x] " it cannot distinguish certain classes of molecules (e.g., cisplatin vs transplatin) and according to folk lore is more difficult to train a neural network with" This is not necessarily specifi…
-
I had a problem using load_from_msp function to load a msp format spectra file.
Occured in the following error messages:
File "matchms_scoring.py", line 29, in matchms_score
for r in load_fr…
-
I'm updating a few recipes, some of them use zip archives and fail with the same error on osx:
```
Source cache directory is: /usr/local/miniconda/conda-bld/src_cache
2019-10-24T12:15:55.0700410Z I…
-
See
https://hub.docker.com/r/wishartlab/cfmid
https://bitbucket.org/wishartlab/cfm-id-code/src/master
-
Dear CDK support,
My team develops an information system used in metabolomics. We have features to automatically compute inchikey structural representation for each added chemical compound based on i…