Descriptor 

PEOE fragment autocorrelation

This descriptor calculates the atomic autocorrelation of maximum path distance of 3 of PEOE charges based on an atom given by a SMART.
The first atom of the fragment given by the SMART is the base atom for the calculation of the autocorrelation.

The following fragments are considered :

Table 1:Considered Fragments
[$([CX2](=C)=C)]
[$([CX3]=[CX3])]
[$([CX2]#C)]
[CX3]=[OX1]
[CX3](=[OX1])[F,Cl,Br,I]
[CX3H1](=O)[#6]
[CX3](=[OX1])[OX2][CX3](=[OX1])
[NX3][CX3](=[OX1])[#6]
[NX3,NX4+][CX3](=[OX1])[OX2,OX1-]
[NX3][CX3](=[OX1])[OX2H0]
[CX3](=[OX1])(O)O
C[OX2][CX3](=[OX1])[OX2]C
[CX3](=O)[OX2H1]
[OX2H1][CX3]=O
[NX3][CX2]#[NX1]
[CX3]([#6])(=O)[#6]
[OX1]=[CX3]([#6])[#6]
[OD2]([#6])[#6]
[NX3;H2;!$(NC=[!#6]);!$(NC#[!#6])][#6]
[NX2]=[NX2]
[NX3][NX3]
[NX3][NX2]=[*]
[$([NX3](=[OX1])(=[OX1])O),$([NX3+]([OX1-])(=[OX1])O)]
[NX1]#[CX2]
[CX2]#[NX1]
[OX2H]
[OX2H][#6]
[OX2H][cX3]:[c]
[$([SX3]=N)]
Copyright © Vladimir Sykora 2005