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In addition: Warning message:
In createMolfile(as.numeric(c[[1]][["COMMENT"]][[getOption("RMassBank")$annotations$internal_id_fieldname]])) :
NAs introduced by coercion
Is this related to #175 …
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For the 1.0 release all previously deprecated functionality can be removed. They should be identifiable in the code base via a `DEPRECATED` in the docstring or a `DeprecationWarning` that is raised.
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On my my new arm64 mac, I get this error when loading the GSD plugin:
```
Warning) Unable to open dynamic library '/Applications/VMD 1.9.4a57-arm64-Rev12.app/Contents/vmd/plugins/MACOSXARM64/molfile…
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If the molfile v3000 contains some SGroup (in this case label=CN), OCL seems not able to load the file.
I did a commit with an example https://github.com/cheminfo/openchemlib-js/commit/b224f876b4d1…
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Import investigation type as CSV file.
* assumption: user knows the type of investigation and can specified this on import.
* Header names in CSV should match property names in the wiki. this ma…
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After processing to Chembl Standardization functions, a double bond inside a 5-membered ring (which can only be cis) is converted to crossed (unknown cis/trans) type double bond - two examples are sho…
epbpo updated
2 months ago
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The following error comes up after I run make ARCH=MACOSXX86_64 on MacOS 13.4
Undefined symbols for architecture arm64:
"_molfile_parm7plugin_init", referenced from:
_read_topology in top…
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**Describe the bug**
Export of Single Up/Down bonds to MOL file causes exception
**Steps to Reproduce**
1. Load from file: [Convert error! molfile saver unrepresentable query bond order = -1.zip]…
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I have an issue with the creation of molfile in memory. I'm creating 2500 molfile but in the memory heap snapshot it seems I have 9000000 entries
![image](https://github.com/cheminfo/openchemlib-js…
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My colleague Oliver and I are using the ChEBI database as a structure
repository for the Microme project. I hope that you don't mind if we
would send you reports about some problems that we encounte…