** very useful

* sometimes useful

- not useful

It is possible, with all versions of Molconn-Z, to eliminate non-useful structure descriptors from the output by deselecting the appropriate records for output to the .s file.

Record(s) | variable | use rank | description | comments |
---|---|---|---|---|

1 | id | n/a | molecule ID from the .B file | |

nvx | * | number of nonhydrogen atoms in molecule | ||

nrings | * | number of rings (nxp1 - (nvx - 1)) in graph | ||

ncirc | - | number of circuits in graph | ||

nelem | - | number of elements in molecule | ||

fw | * | molecular weight | ||

name | n/a | molecule name from the .B file | ||

2 | x0 - xp10 | * | connectivity simple path indices | examine pairwise correlations of chi indices and retain set in which r < 0.80 |

3 | xv0 - xvp10 | ** | connectivity valence path indices | |

4 | xc3, xc4 | * | connectivity simple cluster indices | |

xpc4 | * | connectivity simple path/cluster-4 index | ||

xch3 - xch10 | * | connectivity simple chain indices | ||

5 | xvc3,xvc4 | ** | connectivity valence cluster indices | |

xvpc4 | ** | connectivity simple path/cluster-4 index | ||

xvch3 - xvch10 | ** | connectivity valence chain indices | ||

6 | dx0 - dxp10 | * | difference connectivity: simple path indices | not to be used when the direct chi indices (above) are used; examine pairwise correlations of difference chi indices and retain set in which r < 0.80 |

7 | dxv0 - dxvp10 | * | difference connectivity valence path indices | |

8 | k0 | - | Kappa zero | |

k1 - k3 | - | Kappa simple indices | ||

ka1 - ka3 | ** | Kappa alpha indices | ||

si | - | Shannon information index | ||

totop | * | Total Topological Index t | ||

sumI | ** | sum of the intrinsic state values I | ||

sumdelI | ** | sum of delta-I values | ||

tets2 | * | total topological state index based on electrotopological state indices | ||

phia | ** | flexibility index (k1*k2/nvx) | ||

9 | S1-S15 | n/a | Electrotopological state index values for atoms 1-15 | these sets of atom-level indices can be used in QSAR, but are dependent upon constant atom numbering in a common core |

10 | S16 - S30 | n/a | Electrotopological state index values for atoms 16-30 | |

11 | S31 - S45 | n/a | Electrotopological state index values for atoms 31-45 | |

12 | S46 - S60 | n/a | Electrotopological state index values for atoms 46-60 | |

13 | S61 - S75 | n/a | Electrotopological state index values for atoms 61-75 | |

14 | S76 - S90 | n/a | Electrotopological state index values for atoms 76-90 | |

15-21 | SHsOH, SHdNH, SHsSH, SHsNH2, SHssNH, SHtCH, SHother, SHCHnX | ** | Atom Type Electrotopological state index values for atom types | in general, keep any non-zero variance decriptors |

Hmax, Gmax, Hmin, Gmin | ** | |||

Hmaxpos, Hminneg | - | duplicates of Hmax and Hmin | ||

SsLi, SssBe, SssssBem, SssBH, SsssB, SssssBm | - | |||

SsCH3, SdCH2, SssCH2, StCH, SdsCH, SaaCH, SsssCH, SddC, StsC, SdssC, SaasC, SaaaC, SssssC | ** | |||

SsNH3p, SsNH2, SssNH2p, SdNH, SssNH, SaaNH, StN, SsssNHp, SdsN, SaaN, SsssN, SddsN, SaasN, SssssNp | ** | |||

SsOH, SdO, SssO, SaaO | ** | |||

SsF | ** | |||

SsSiH3, SssSiH2, SsssSiH, SssssSi | - | |||

SsPH2, SssPH, SsssP | * | not likely non-zero | ||

SdsssP, SsssssP | ** | |||

SsSH, SdS, SssS, SaaS, SdssS, SddssS, SssssssS | ** | |||

SsCl | ** | |||

SsGeH3, SssGeH2, SsssGeH, SssssGe | - | |||

SsAsH2, SssAsH, SsssAs, SdsssAs, SsssssAs | - | |||

SsSeH, SdSe, SssSe, SaaSe, SdssSe, SddssSe | - | |||

SsBr | ** | |||

SsSnH3, SssSnH2, SsssSnH, SssssSn | - | |||

SsI | ** | |||

SsPbH3, SssPbH2, SsssPbH, SssssPb | - | |||

22-28 | CHsOH - CssssPb | n/a | Atom Type Counts for atom types in records 15-21 | average atom-type E-State, i.e., records 15-21 divided by records 22-28, may be useful |

29 | HES1 - HES15 | n/a | Hydrogen Electrotopological state index values for atoms 1-15 | these sets of atom-level indices can be used in QSAR, but are dependent upon constant atom numbering in a common core |

30 | HES16 - HES30 | n/a | Hydrogen Electrotopological state index values for atoms 16-30 | |

31 | HES31 - HES45 | n/a | Hydrogen Electrotopological state index values for atoms 31-45 | |

32 | HES46 - HES60 | n/a | Hydrogen Electrotopological state index values for atoms 46-60 | |

33 | HES61 - HES75 | n/a | Hydrogen Electrotopological state index values for atoms 61-75 | |

34 | HES76 - HES90 | n/a | Hydrogen Electrotopological state index values for atoms 76-90 | |

35 | IdW - IdC | - | Bonchev-Trinajstic information indices | |

W | - | Wiener number | ||

Wp | - | Wienerp | ||

Pf | - | Plattf | ||

Wt | - | total Wiener number | ||

knotp | - | difference of chi-cluster-3 and path/cluster-4 | ||

knotpv | - | valence difference of chi-cluster-3 and path/cluster-4 | ||

nclasss | * | number of classes of topologically (symmetry) equivalent graph vertices | ||

numHBd | * | number of hydrogen bond donors | ||

numwHBd | * | number of hydrogen bond donors | ||

numHBa | * | number of hydrogen bond acceptors | ||

36 | nxp1 - nxp10 | n/a | counts of path subgraphs | indices computed by Molconn-Z which are not used for QSAR analysis but are used for other kinds of structure analysis |

nxc3,nxc4 | n/a | counts of cluster subgraphs | ||

nxpc4 | n/a | count of path/cluster-4 subgraphs | ||

nxch3 - nxch10 | n/a | counts of chain subgraphs | ||

ntpath | n/a | total number of paths | ||

diam | n/a | graph diameter | ||

muldiam | n/a | multiplicity of diameter | ||

rad | n/a | graph radius | ||

mulrad | n/a | multiplicity of radius | ||

ishape | n/a | (diam - rad)/rad | ||

37 | nasH | n/a | number of atoms of element Hydrogen | indices computed by Molconn-Z which are not used for QSAR analysis but are used for other kinds of structure analysis |

... | n/a | ... | ||

nasZn | n/a | number of atoms of element Zinc | ||

38 | nasGa | n/a | number of atoms of element Gallium | |

... | n/a | ... | ||

nasW | n/a | number of atoms of element Tungsten | ||

39 | nasRe | n/a | number of atoms of element Rhenium | |

... | n/a | ... | ||

nasRn | n/a | number of atoms of element Radon | ||

40 | nd1 | n/a | number of vertexes for which delta d = 1 | indices computed by Molconn-Z which are not used for QSAR analysis but are used for other kinds of structure analysis |

... | n/a | ... | ||

nd6 | n/a | number of vertexes for which delta = 6 | ||

ne11 | n/a | number of edges between d=1 and d=1 | ||

... | n/a | ... | ||

ne16 | n/a | number of edges between d=1 and d=6 | ||

ne22 | n/a | number of edges between d=2 and d=2 | ||

... | n/a | ... | ||

ne26 | n/a | number of edges between d=2 and d=6 | ||

... | n/a | ... | ||

ne66 | n/a | number of edges between d=6 and d=6 | ||

tg - tg3 | n/a | terminal groups/ tg separated by 3 edges | ||

tm - tm3 | n/a | terminal methyls/ tm separated by 3 edges | ||

41 | n2pe11 | n/a | number of vertices with d=1 and d=1 separated by 2 edges | |

... | n/a | ... | ||

n2pe66 | n/a | number of vertices with d=6 and d=6 separated by 2 edges | ||

42 | n3pe11 | n/a | number of vertices with d=1 and d=1 separated by 3 edges | |

... | n/a | ... | ||

n3pe66 | n/a | number of vertices with d=6 and d=6 separated by 3 edges | ||

43 | n4pe11 | n/a | number of vertices with d=1 and d=1 separated by 4 edges | |

... | n/a | ... | ||

n4pe66 | n/a | number of vertices with d=6 and d=6 separated by 4 edges | ||

44 | ec1 - ec30 | n/a | vertex eccentricities for vertices 1 to 30 | |

45 | ec31 - ec60 | n/a | vertex eccentricities for vertices 31 to 60 | |

46 | ec61 - ec90 | n/a | vertex eccentricities for vertices 61 to 90 | |

47 | SHCsats | ** | E-State of C sp^{3} bonded to other saturated C atoms | |

SHCsatu | ** | E-State of C sp^{3} bonded to unsaturated C atoms | ||

SHvin | ** | E-State of C atoms in the vinyl group, =CH- | ||

SHtvin | ** | E-State of C atoms in the terminal vinyl group, =CH_{2} | ||

SHavin | ** | E-State of C atoms in the vinyl group, =CH-, bonded to an aromatic C | ||

SHarom | ** | E-State of C sp^{2} which are part of an aromatic system | ||

SHHBd | ** | hydrogen bond donor index, sum of Hydrogen E-State values for -OH, =NH, -NH2, -NH-, -SH, and #CH | ||

SHwHBd | ** | weak hydrogen bond donor index, sum of C-H Hydrogen E-State values for hydrogen atoms on a C to which a F and/or Cl are also bonded | ||

SHHBa | ** | hydrogen bond acceptor index, sum of the E-State values for -OH, =NH,- NH2, -NH-, >N-, -O-, =O, -S- along with -F, and -Cl | ||

Qv | ** | General Polarity descriptor | ||

48 | NHBint2 | * | count of potential internal hydrogen bonders | |

... | * | ... | ||

NHBint10 | * | count of potential internal hydrogen bonders | ||

SHBint2 | * | E-State descriptors of potential internal hydrogen bond strength | ||

SHBint3 - SHBint6 | ** | E-State descriptors of potential internal hydrogen bond strength | ||

SHBint7 - SHBint10 | * | E-State descriptors of potential internal hydrogen bond strength | ||

49 | elem1 - elem7 | * | elements in structures molecular formula | |

50 | count1 - count7 | * | count of atoms for elements in structures molecular formula |