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Installing Karabiner-Elements and allowing karabiner_grabber to monitor input make some keys disabled at 14-inchi M1 Pro Japanese keyboard layout without any Karabiner-Elements configurations.
1. A…
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**Is your feature request related to a problem? Please describe.**
We want to save the InChIKey of molecules drawn to facilitate searching and indexing downstream.
**Describe the solution you'd …
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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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- [x] CTS: casno -> InChI
- [x] CTS: HMDBID-> InChI
- [x] PubChem: InChI -> PubChemID
- [ ] ~~PubChem: InChI -> HMDBID~~
- [x] PubChem: PubChemID -> HMDBID
- [x] PubChem: PubChemID -> InChI
- [x…
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Hi Adnan
hope you are doing well.
I'm looking at atoms and monoatomic entities at the moment - I came across these two:
```
CHEBI:25805 - oxygen atom
oxygen atom (CHEBI:25805) is a nonmet…
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Node attributes on chemical compounds indicate drug approval status. Clearly we could filter based on these attributes post-query, and a helper tool to do this may be quite useful in the short term. …
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Hi
Multiple tautomers could be generted after ligand prepartion, how should I deal with these tautomers, should I add these into pool library?
tautomers normally have differernt fingerprint.
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According to PMID 17249781, the structure of CHEBI:80056 - Zwittermicin A is SMILES `NC(NC[C@H](NC([C@H]([C@@H]([C@@H]([C@@H](C[C@H]([C@H](CO)N)O)O)N)O)O)=O)C(N)=O)=O`, with the InChi key FYIPKJHNWFVE…
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**Is your feature request related to a problem? Please describe.**
On Debian, the rdkit package doesn't have inchi support.
Apparently, Debian will not update the supported inchi version because of …
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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…