-
**Consider adding:**
SMILES list search functionality on the ChEMBL interface
List search for names, InChI key, ChEMBL_ID
-
I'm trying to train a neural network to discern between active and inactive molecules from a pubchem assay. We have been using canonical smiles to train, but we've found that there are molecules with …
-
Description:
Update order status
Enable Arabic language support for the biz
Enable platform: Talabat, Deliveroo, Careem, Noonfood,Cari, Smiles,
Biz Name: Lukumades - UAE
Biz ID: 64996705
-
**Configuration:**
- RDKit Version: `2019.09.1`
- Operating system: Mac OS
- Python version (if relevant): Python 3.7.4
- Are you using conda? Yes
- If you are using conda, which chann…
-
Dear All,
**Describe the bug**
When I utilize the api `Molecule.from_smiles()`, the smile I queried is as following, contains several Nitrogen atoms.
```
SMILES = 'c1c2cc3c(c1)cnc(c3)C=CC(C)(C…
-
- RDKit Version: 2020.03.3
- Operating system: Windows 10
- Are you using conda? Yes
Hello! I try to get random SMILES for a molecule but faced the issue. And this problem occurs only in case o…
-
Develop this function -
//pre: molecule is a valid SMILES notation i.e. CC(CCC(C)=O)C which is 5-methyl-2-oxohexane
//post: a vector is returned that contains each chain and the point it branches …
-
**Description:**
- RDKit Version: 2017.09.3
- Platform: Windows
When matching one SMARTS with a specific SMILES somehow one match is missing.
Following code:
```
smiles = 'C1=CC=C2…
-
**An RDKit smiles roundtrip breaks coordinate embedding for a number of molecules.**
- RDKit Version: 2018.09.1
- Platform: Ubuntu 18.04 LTS
The original problem was described on [t…
-
https://github.com/Acylation/obsidian-chem
Run `npm install smiles-drawer`, and then declare it in the `global.d.ts` using the line `declare module 'smiles-drawer';`, then you'll have the smiles-dr…