← Về thư mục
- read_sdf · function · L15-L23 — def read_sdf(filepath)
- read_smiles_file · function · L26-L42 — def read_smiles_file(filepath, delimiter='\t', smiles_col=0, name_col=1)
- write_sdf · function · L45-L54 — def write_sdf(molecules, filepath, properties=None)
- write_smiles · function · L57-L68 — def write_smiles(molecules, filepath, include_name=True)
- standardize_molecule · function · L71-L96 — def standardize_molecule(mol)
- standardize_library · function · L99-L110 — def standardize_library(molecules)
- draw_molecule · function · L113-L119 — def draw_molecule(mol, filename, size=(400, 300))
- draw_with_substructure · function · L122-L133 — def draw_with_substructure(mol, smarts, filename, size=(400, 300))
- convert_with_openbabel · function · L136-L151 — def convert_with_openbabel(input_file, output_file, in_format=None, out_format=None)