riSmiles export rigorousness (iwith the following values):1. Export the most information from the molecule to SMILES or SMARTS format. Don't check anything.5. Atoms, bonds and the molecule is checked for SMILES, SMARTS compatibility (default). * 7. In addition to the checks in case of va...
SMILES Marvin imports and exports SMILES strings with the following specification rules: Atoms Atoms are represented by their atomic symbols. Isotopic specifications are indicated by preceding the atomic symbol. Any atom but not hydrogen is represented with '*'....
基于RDKit的Python脚本:sdf格式转smiles格式 代码语言:javascript 复制 #!usr/bin/python3# python sdftosmiles.py molecules.sdfimportsys from rdkitimportChem defconverter(file_name):mols=[molformolinChem.SDMolSupplier(file_name)]outname=file_name.split(".sdf")[0]+".smi"out_file=open(outname,"w...