-
- as parsing of molecule graphs from SMILES strings is implemented, it would be nice to have it also the other way around
- generation of SMILES strings from arbitrary `MoleculeGraph` objects could f…
-
### What would you like to be added?
Is it possible to render a structure inside a dataview query?
Instead of showing the smiles string for each result returned, display the structure instead.
I do…
-
## 🐛 Bug
The y values in the datasets loaded from deepchem vs the y values in the AWS CSV files are different.
They also differ depending on how the data is loaded (index split or random split) w…
-
RDKit version :'2019.03.2'
Operating system: Ubuntu 18.04.3 LTS
-Python version: 3.7
- Are you using conda?: No
Hi sorry to bother you, I don't know if this is an actual issue or if I am doing som…
-
It would just be really nice if the fp-idx tools retained the same index number as their original SMILES input. I've ran into a problem where the index of skipped SMILES strings is ignored, which con…
-
Hi, I'm trying to run the command: polygon generate \
--model_path ../data/pretrained_vae_model.pt \
--scoring_definition scoring_definition.csv \
--max_len 100 \
--n_epochs 200 \
…
-
Because smiles strings have to be url encoded on the front-end, it is better to pass them to the back-end to produce a csv file that can be downloaded (so the smiles strings can be url decoded, added …
-
preprocess.py loads the entire pre-preprocessed data into RAM, does transforms that require more RAM. I'm trying to preprocess GDB-17 w/ 50M SMILES strings and it's just about filling up my 64GB RAM …
-
**Describe the bug**
I'm trying to create a custom dataset for Grakel:
```
def smiles_to_grakel_graphs(smiles_list: list[str]) -> list[grakel.Graph]:
"""
Transforms list of SMILES strings…
-
The following SMILES strings represent 16-membered rings, each containing two E-configured double bonds:
1.) O=C(O[C@@H](C)C(/C=C/1)=O)/C=C/[C@@H](O)[C@H](C)OC(C[C@H](C)OC1=O)=O
2.) O=C(O[C@@H](C)…