Save CSV not working as expected

[Alejandro Martínez-León]

Hello,
I used the following code from the documentation:

import mols2grid
from pathlib import Path
from rdkit import RDConfig
SDF_FILE = (f"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf"
            if Path(RDConfig.RDDocsDir).is_dir() else "solubility.test.sdf")

mols2grid.display(
    SDF_FILE,
    # rename fields for the output document
    rename={"SOL": "Solubility",
            "SOL_classification": "Class",
            "NAME": "Name"},
    # set what's displayed on the grid
    subset=["ID", "img", "Solubility"],
    # set what's displayed on the hover tooltip
    tooltip=["Name", "SMILES", "Class", "Solubility"],
    # style for the grid labels and tooltips
    style={
      "Solubility": lambda x: "color: red; font-weight: bold;" if x < -3 else "",
      "__all__": lambda x: "background-color: azure;" if x["Solubility"] > -1 else ""
    },
    # change the precision and format (or other transformations)
    transform={"Solubility": lambda x: round(x, 2)},
    # sort the grid in a different order by default
    sort_by="Name",
    # molecule drawing parameters
    fixedBondLength=25, clearBackground=False
)

Then I checked the molecule with ID = 150, Solubility = -2.37, SMILES = CCCCBr. However, when I open the CSV files, the saved structure was:

index	ID	Solubility	Name	SMILES	Class
29	246	-6.8	2	2ﾴ	5	6ﾴ-PCB	c1c(Cl)ccc(Cl)c1c2c(Cl)cccc2Cl	(A) low

[Cédric Bouysset]

Hi @ale94mleon,

Thanks for reporting this!
I could indeed reproduce the issue, the problem seems to come from sorting the grid, I'll look into it soon.

Cheers,
Cédric