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**Configuration:**
- RDKit Version: '2020.03.2' or '2020.03.1'
- Operating system: Linux
- Python version (if relevant): 3.7.6
- Are you using conda? Yes
- If you are using conda, whic…
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Based on chebi.obo (release 55), 55 InChi are not unique.
In some cases, there is a problem in InChi computation.
Ex: CHEBI:30504 ; CHEBI:33787 ; CHEBI:30501 | InChI=1/Be.2H
GDP-6-deoxy-L-mannose (C…
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I tried to convert either the InChI for decalin (both cis and trans) with this command:
babel -c --gen3D -i inchi decalin.inchi -o cml decalin.cml
This gives a wrong result with hypervalent C and …
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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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**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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Currently tanimoto scores can be calculated by first adding fingerprints, followed by calculating fingerprint similarity
Suggested change:
Select each inchikey only once (to prevent calculating to…
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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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... support the InChI Resolver API discussed by Markus Sitzmann at the NIH Virtual InChI Workshop.
egonw updated
3 years ago
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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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I've got an input SMILES string for which bingo produces different similarity results depending on whether the indexed molecule is provided as inchi or SMILES. I need to have the similarity results b…