Simon
Simon
I wanted to propose to adapt some of the code from aproject which is not maintained anymore: [GPyOpt](https://github.com/SheffieldML/GPyOpt). With code from this project you could address issues #308, #191, #93,...
### What You Are Seeing? ERROR: The term 'Test-Path' is not recognized as the name of a cmdlet, function, script file, or operable program. Check the spelling of the name,...
Maybe I am doing something wrong myself, but if I use the following name: `1-decyl-3-methyl-1H-imidazolium` I get the following structure:  If I use the following name: `1-Decyl-3-methyl-1H-imidazol-3-ium` I get...
----------------------------------------- **Describe the bug** While running: ```python from rdkit import Chem mol = Chem.MolFromSmiles('COc1cc(-c2ccc(-[n+]3nc(-c4ccc([N+](=O)[O-])cc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc([N+](=O)[O-])cc1') resonance_mols = list(Chem.ResonanceMolSupplier(mol)) ``` The ResonanceMolSupplier freezes. **To Reproduce** run the code above. **Expected behavior** Not...
I am no expert in IUPAC naming, but for the following name: (1S,2R,4s)-1,2,4-TRIMETHYLCYCLOPENTANE I get following error: Failed to assign CIP stereochemistry, this indicates a bug in OPSIN or a...
Would it be difficult to reverse OPSIN? So to generate names from the structure like ChemAxon KNIME is able to? I found the following: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00512-4 But it's a neural net,...
Hi, I just wanted to ask whether zotero 7 will be supported?
Hi, I was really happy to find the molvec demonstration page. https://molvec.ncats.io/ It is just what I needed to extract the structures from some images in my research field. I...
**Describe the bug** the xyz2mol implementation in C mostly works for me, but for some xyz files it fails. My goal is to get the molecule from the smiles with...