解答:能编译通过。分析:按照一般常理，定义doSomething方法是定义了ArithmeticException异常，在main方法里面...
Mol to smiles docs #8005 Merged greglandrum merged 6 commits into rdkit:master from DavidACosgrove:MolToSmilesDocs Nov 14, 2024 +16 −8 Conversation 1 Commits 6 Checks 12 Files changed 2 Conversation Collaborator DavidACosgrove commented Nov 14, 2024 Reference Issue Addresses #8003 What...
The mol produced is correctly depicted in Jupyter, including dotted aromatic bonds, if SVG is used. Thus, in summary, RDKit can create the mol from some particular valid SMILES, but it cannot parse its own canonicalized SMILES to create a mol. ...
Draw.MolsToGridImage(mol_scaffolds[:9], molsPerRow=3, subImgSize=(300,300)) 基于Murcko骨架聚类 scaffolds={}clusters_list=[]idx=1formol in mol_list:scaffold_smi=MurckoScaffold.MurckoScaffoldSmiles(mol=mol, includeChirality=False)ifscaffold_smi not in scaffolds.keys():scaffolds[scaffold_smi]=id...
The official sources for the RDKit library. Contribute to rdkit/rdkit development by creating an account on GitHub.