-
Currently we don't specify which InChI flavor should be provided in 6.5.6. inchi
http://hupo-psi.github.io/mzTab/2_0-metabolomics-draft/mzTab_format_specification_2_0-M_draft.html#small-molecule-evid…
-
-
Hi,
I've just wanted to try to score compounds using your NaPLeS web interface, but neither the upload file nor the parse smiles string inputs are working (infinite loading...).
Could you try to l…
-
Hi..
The text editor is perfect, but my custom emoticons not work..!
I can view and select the smiles by the sceditor, the emoticons are showed on the text when I'm editing this, but when I post, is…
-
There's interest in revisiting the roundtrip testing, e.g., #2008 - I suspect there's a need to create a separate repository for a larger subset of testing, including SMILES, SDF/Mol, PDB, etc.
-
**Describe the bug**
When I create a molecule from SMILES and then `AddHs`, the 2D molecule behaves as expected. When that same molecule is created from a Mol block, `AddHs` places all hydrogens at …
-
안녕하십니까, 질문이 있습니다.
좋은 논문 공유해 주셔서 감사합니다.
predict.py를 통해 나오는 json 파일을 논문 처럼 시각화 하는 부분은 따로 없는지 궁금합니다.
-
## Bug Report:
- **Description:**
https://github.com/code-charity/youtube/assets/165617563/dc80329e-c9b9-4513-a726-f053017c043c
- **Steps to reproduce this:**
open the yt site and the ex…
-
**Description:**
I used the IRV model in the example(tox21/tox21_IRV.py). It worked well when training. And I got the right train score and valid score. However, when I predicted a new dataset, error…
-
Firstly, I'd like to thank the authors for creating this wonderful open-source library. We are relying on it for the curation of data in our project, which is a database of microbial natural products.…