有关RDKit中的(通用)Murcko框架的问题

时间:2018-12-18 07:59:04

标签: rdkit

以相同的笑容进入RDKit,比独特的普通框架拥有更多独特的通用Murcko框架是否正常?运行此命令时:

# Generate framework for a SMILES, handling for errors
def framecheck(s):
    try:
        return Chem.MolToSmiles(ms.GetScaffoldForMol(Chem.MolFromSmiles(s)))
    except:
        pass

# Generate generic framework for a SMILES, handling for errors
def gframecheck(s):
    try:
    return Chem.MolToSmiles(ms.MakeScaffoldGeneric(Chem.MolFromSmiles(s)))
        except:
            pass

# Count unique frameworks
fraq = [framecheck(s) for s in smidfq.smiles]
fraq = list(set(fraq))
len(fraq)

# Count unique generic frameworks
gfraq = [gframecheck(s) for s in smidfq.smiles]
gfraq = list(set(gfraq))
len(gfraq)

我得到了一些微笑2483框架和3848通用框架。与其他SMILES集获得相同的定性行为。通用框架应该将所有原子类型设置为C,所有键都设置为单个,因此我希望通用框架会更少。在统一框架之前是否需要某种规范化?

0 个答案:

没有答案