rdkit.Chem.rdmolfiles - Molecular File Module

Cheminformatics Tutorials - Herong's Tutorial Examples

∟rdkit.Chem.rdmolfiles - Molecular File Module

This chapter provides introductions and tutorial examples on rdkit.Chem.rdmolfiles module. Topics include introduction of rdkit.Chem.rdmolfiles module and its main methods to convert molecules from and to different text presentations as SMILES, Mol Blocks (SDF), etc..

What Is rdkit.Chem.rdmolfiles Module

MolFromSmiles/MolToSmiles for SMILES Format

MolFromMolBlock/MolToMolBlock for Mol Block

SmilesMolSupplier/SDWriter for SMILES Files

SDMolSupplier/SDWriter for SDF Files

Takeaways:

rdkit.Chem.rdmolfiles module of the RDKit library provides functionalities to handle molecule strings/files with different formats like SMILES, SDF, FASTA, SVG, etc..
rdkit.Chem.rdmolfiles.MolFromSmiles(s)/rdkit.Chem.MolFromSmiles(s) and rdkit.Chem.rdmolfiles.MolToSmiles(m)/rdkit.Chem.MolToSmiles(m) convert molecules from and to SMILES strings.
rdkit.Chem.rdmolfiles.MolFromMolBlock(s)/rdkit.Chem.MolFromMolBlock(s) and rdkit.Chem.rdmolfiles.MolToMolBlock(m)/rdkit.Chem.MolToMolBlock(m) convert molecules from and to Mol blocks (SDF format without custom properties).
rdkit.Chem.rdmolfiles.SmilesMolSupplier(f)/rdkit.Chem.rdmolfiles.SmilesWriter(f) handle SMILES files with multiple molecules.
rdkit.Chem.rdmolfiles.SDMolSupplier(f)/rdkit.Chem.rdmolfiles.SDWriter(f) handle SDF files with multiple molecules.