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From Seyed, in issue #12
> 2) In general, generating InChIs on Linux (through RMG) does not happen. It would be nice if Windows, Linux, Mac users could all enjoy the InChI.
Could we make it easier t…
rwest updated
13 years ago
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I have been playing with sanitizers lately, and the thread sanitizer does not seem happy about the removal of the InChi mutex in PR #4680. [tsan_testOInchi_log.txt](https://github.com/rdkit/rdkit/file…
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Using python epam.indigo 1.4.0b0
I've built a bingo NoSQL DB which is returning a similarity score of "1" (the max) when comparing the following different molecules (the first inchi is given as se…
twall updated
6 months ago
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**Is your feature request related to a problem? Please describe.**
Creating a Topology requires you to provide bond orders and formal charges. Sometimes that information is not available, like when …
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... support the InChI Resolver API discussed by Markus Sitzmann at the NIH Virtual InChI Workshop.
egonw updated
3 years ago
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Not sure if this is an issue but just creating one to check later with @SteffenHeu
In BioTransformerTask.run there is a map of Smiles -> FeatureListRow to make the smiles unique.
`final Map un…
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Dear Openbabel developer,
I am using openbabel to convert 327 inchi to inchikey. however, i get 324 inchikey. the program tells that it fails to read some inchi (maybe they are wrong). but the prob…
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## Allow submissions as
- [x] SMILES
- [x] InChI
- [ ] InChI key
## Handle stereochemistry and structures
- [ ] Strip stereochemistry before matching
- [ ] Clean up the structure by RDkit / Ch…
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**Describe the bug**
For molecules with sulfur with valence 4 and 6, valence is reduced to 2 when computing an InChI and hydrogens are lost. I looked through the InChI Standard Valences, and I don'…
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The latest version of InChI is 1.0.6 - we need to update accordingly.