moreaubroto | index /home/orient/pydpi/drug/moreaubroto.py

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The calculation of Moreau-Broto autocorrelation descriptors. You can get 32
molecular decriptors. You can freely use and distribute it. If you hava
any problem, you could contact with us timely!
Authors: Dongsheng Cao and Yizeng Liang.
Date: 2012.09.18
Email: oriental-cds@163.com
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Modules
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rdkit.Chem | numpy |  |

Functions
`` |  | CalculateMoreauBrotoAutoElectronegativity(mol) `################################################################# Calculation of Moreau-Broto autocorrelation descriptors based on carbon-scaled atomic Sanderson electronegativity. Usage: res=CalculateMoreauBrotoAutoElectronegativity(mol) Input: mol is a molcule object. Output: res is a dict form containing eight moreau broto autocorrealtion descriptors. #################################################################` CalculateMoreauBrotoAutoMass(mol) `################################################################# Calculation of Moreau-Broto autocorrelation descriptors based on carbon-scaled atomic mass. Usage: res=CalculateMoreauBrotoAutoMass(mol) Input: mol is a molecule object. Output: res is a dict form containing eight moreau broto autocorrealtion descriptors. #################################################################` CalculateMoreauBrotoAutoPolarizability(mol) `################################################################# Calculation of Moreau-Broto autocorrelation descriptors based on carbon-scaled atomic polarizability. res=CalculateMoreauBrotoAutoPolarizability(mol) Input: mol is a molcule object. Output: res is a dict form containing eight moreau broto autocorrealtion descriptors. #################################################################` CalculateMoreauBrotoAutoVolume(mol) `################################################################# Calculation of Moreau-Broto autocorrelation descriptors based on carbon-scaled atomic van der Waals volume. Usage: res=CalculateMoreauBrotoAutoVolume(mol) Input: mol is a molcule object. Output: res is a dict form containing eight moreau broto autocorrealtion descriptors. #################################################################` GetMoreauBrotoAuto(mol) `################################################################# Calcualate all Moreau-Broto autocorrelation descriptors. (carbon-scaled atomic mass, carbon-scaled atomic van der Waals volume, carbon-scaled atomic Sanderson electronegativity, carbon-scaled atomic polarizability) Usage: res=GetMoreauBrotoAuto(mol) Input: mol is a molecule object. Output: res is a dict form containing all moreau broto autocorrelation descriptors. #################################################################`

Data
`` |  | Version = 1.0