add IO functionalities

Author: cbouy

mols2grid/__init__.py

@@ -3,9 +3,10 @@
 from mols2grid._version import __version__
 from mols2grid.callbacks import make_popup_callback
 from mols2grid.dispatch import display, save
+from mols2grid.io import read_mols_to_df
 from mols2grid.molgrid import MolGrid
 from mols2grid.select import get_selection, link_marimo_state, list_grids
-from mols2grid.utils import is_running_within_streamlit, sdf_to_dataframe
+from mols2grid.utils import is_running_within_streamlit
 
 if is_running_within_streamlit():
     import os

mols2grid/chem.py

@@ -0,0 +1,20 @@
+from typing import Any
+
+from rdkit import Chem
+
+
+def mol_to_smiles(mol: Chem.Mol | None) -> str | None:
+    """Returns a SMILES from an RDKit molecule, or None if not an RDKit mol"""
+    return Chem.MolToSmiles(mol) if mol else None
+
+
+def mol_to_record(mol: Chem.Mol | None, mol_col: str = "mol") -> dict[str, Any]:
+    """Function to create a dict of data from an RDKit molecule"""
+    return {**mol.GetPropsAsDict(includePrivate=True), mol_col: mol} if mol else {}
+
+
+def remove_coordinates(mol: Chem.Mol) -> Chem.Mol:
+    """Removes the existing coordinates from the molecule. The molecule is
+    modified inplace"""
+    mol.RemoveAllConformers()
+    return mol