estate module¶

and Hall’s paper. If you have any question please contact me via email.

Authors: Zhijiang Yao and Dongsheng Cao.

Date: 2016.06.04

estate.CalculateEstateFingerprint(mol)[source]¶

The Calculation of EState Fingerprints.

It is the number of times each possible atom type is hit.

Usage:

result=CalculateEstateFingerprint(mol)

Input: mol is a molecule object.

Output: result is a dict form containing 79 estate fragments.

estate.CalculateEstateValue(mol)[source]¶

The Calculate of EState Values.

It is the sum of the Estate indices for atoms of each type.

Usage:

result=CalculateEstateValue(mol)

Input: mol is a molecule object.

Output: result is a dict form containing 79 estate values.

estate.CalculateMaxAtomTypeEState(mol)[source]¶

Calculation of maximum of E-State value of specified atom type

res—->dict type

Usage:

result=CalculateMaxAtomTypeEState(mol)

Input: mol is a molecule object.

Output: result is a dict form containing 79 max estate values.

estate.CalculateMinAtomTypeEState(mol)[source]¶

Calculation of minimum of E-State value of specified atom type

res—->dict type

Usage:

result=CalculateMinAtomTypeEState(mol)

Input: mol is a molecule object.

Output: result is a dict form containing 79 min estate values.

estate.GetEstate(mol)[source]¶

Obtain all descriptors related to Estate.

Usage:

result=GetEstate(mol)

Input: mol is a molecule object.

Output: result is a dict form containing all estate values.