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I added @Ignore annotation to some of the test cases that fail in PR #15.
@ntk73 Once PR #15 is merged, I would appreciate it if you could have a look. Seems to have something to do with stereoch…
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Some of the reaction files we process are in V3000 format.
@ntk73 Could you give us a rough estimate how much work / cost would be involved to add support for V3000? Thank you.
uli-f updated
2 years ago
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Hi,
For talktorial 8 for accessing RCSB I think RCSB is having issue with not having all the ligands under the field `["rcsb_entry_info"]["nonpolymer_bound_components"]`. For instance I am using M…
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Within the iOMEGA project I had do the following a few times:
- Overwrite and/or complete spectrum metadata based on a metadata collection I got (as a json file).
- Export my cleaned-up metadata as…
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Hello,
I'm trying to get SMILES from cdxml but I always get no H in the output. Is there a clever way to solve this?
Thanks
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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Implement a parser for TUCAN strings which generates the corresponding NetworkX Graph. The parser should be generated from a grammar file using [ANTLR4](https://github.com/antlr/antlr4).
**API chan…
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Hello! I am using rdkit in django app. The ```Compound``` model has a ```MolField```. In django, when creating custom fields using method to serialize data for the database.
Now I have lagacy metho…
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Hi @PaulThiessen,
@RaoulWolf and I were wondering if there was an easy way to provide (or compute) a count of the components (found in the inputs) in the outputs of the standardizer.
e.g.
#…
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**Describe the bug**
`Code/GraphMol/SubstructLibrary/CMakeFiles/SubstructLibrary.dir/PatternFactory.cpp` is not compiled because of `format-security` error:
```
[ 97%] Building CXX object Code/Gr…