-
@mwinokan has pointed out examples of synthesis route errors in [this issue](https://github.com/mwinokan/HIPPO/issues/94#issue-2272434775).
Things to check/Fix/Implement:
- [x] All deprotection…
-
It appears the InChi key on CHEBI:58687 is wrong, and should be UNLBHPSIJQEMKR-UWJYYQICSA-L.
-
URL: https://gsrs.ncats.nih.gov
It provides a downloadable `.gsrs` file. And this file is essentially a compressed 7-zip file with a list of JSON objects.
NOTE: GSRS resource is likely a success…
-
Hello from Jmol! And Happy New Year 2023
More of a comment than an issue. In integrating JME into Jmol and Jmol-SwingJS yesterday, I also brought in OpenChemLib. It's the first I have looked at it,…
-
**Is your feature request related to a problem? Please describe.**
Currently, the compounds listed as having the same connectivity encompass a broad range of different things including isotopomers
…
-
There are valid molecules that have no CID (they have usually either never been synthesized or at least never characterized in public literature). In the PubChem data you've worked with, there are fi…
-
Currently, only smiles and sdf format are supported for molecule generation. For export, only v2 sdf is in place.
I submitted a #95 to generate sdf files and molecules from inchi strings.
Furthe…
-
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
3 months ago
-
After installing `librdkit-dev` and `libboost1.67-dev` to provide needed header files, I got this error:
```
g++ -I"/usr/share/R/include" -DNDEBUG -I/Code -I/usr/lib64 -I"/home/egonw/R/x86_64-pc…
-
When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with t…