Scaffolds module

If you have any question please contact me via email.

Bemis, G. W.; Murcko, M. A. “The Properties of Known Drugs. 1. Molecular Frameworks.” J. Med. Chem. 39:2887-93 (1996).

2016.11.15

@author: Zhijiang Yao and Dongsheng Cao

Email: gadsby@163.com and oriental-cds@163.com

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Scaffolds.GetScaffold(mol, generic_framework=False)

Calculate Scaffold

Usage:

result = GetScaffold(mol)

Input: mol is a molecule object.

generic_framework is boolean value. If the generic_framework is True, the

result returns a generic framework.

Output: result is a string form of the molecule’s scaffold.

Scaffolds.GetUniqueScaffold(mols, generic_framework=False)

Calculate molecules’ unique scaffolds

Usage:

result = GetUniqueScaffold(mols)

Input: mols is molecules object.

generic_framework is boolean value. If the generic_framework is True, the

result returns a generic framework dictionary.

Output: result is a tuple form. The first is the list of

unique scaffolds. The second is a dict form whose keys are the

scaffolds and the values are the scaffolds’ count.