Python code - Molecular structure from .sdf file
Python code – Fetching structure of molecules from .sdf file with rdkit Written by, Dr. M Kanagasabapathy Asst. Professor Department of Chemistry Rajapalayam Rajus’ College Madurai Kamaraj University Rajapalayam (TN) INDIA .sdf stands for S tructural D ata F ile (SDF) of a molecule and it’s based on .mol format. .sdf files encoded for multiple molecular structure in a single file, whereas .mol file is encoded for a single molecule. In .sdf file format, either 2D or 3D structures of multiple molecules are delimited by $$$$ (4 dollars) and it is formatted with ASCII. .sdf data files are primarily used by chemical suppliers. Sample .sdf file F0244-0040 -MTS- 05272009262D 0 0.00000 0.00000 0 40 45 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 0.0480 ...