The names of the variables/descriptors generated by Molconn-Z have evolved over the years. Using the Molconn-Z Toolkit each descriptor can be accessed independently, or groups of descriptors can be accessed by their record number with any version of Molconn-Z. These descriptors are divided into categories resulting in many records. As of version 4.10 the minimum number of records has changed from 51 records to 79 records due to the addition of several new descriptors. These new descriptors utilize the new prefixes "max" and "min" described in the rules below. Please note that the number of records can vary depending on the value of "narecs". The minimum occurs when the value of "narecs" is 1 and increments by 3 for each increase in that value. In version 4.10 several of the existing descriptors have been moved between records to keep some evenness and order to the records. To see exactly what has moved see the bottom of this page and the RELEASE NOTES. How many non-zero descriptors each molecule will have depends on the structure of that molecule and which groups and atom types it contains.
There are some general rules about the descriptor names that will help keep them straight. Many of the names arise from concepts in the graph theory description of molecules. In this formalism, vertices are atoms, edges are bonds, clusters are branched atoms (e.g., t-butanol), and paths are the number of bonds between atoms (first order for the path between 2 atoms).
Some simple rules are:
"n" before a descriptor name means "count" of those items in the molecule. (Note some records may contain isolated "n" descriptor names which represent unused and reserved descriptor items for possible future use. The value for such descriptors will be 0.)
"S" before a descriptor name means the "sum" of those descriptor values for those items in the molecule. (Note some records contain isolated "S" descriptor names which represent unused and reserved descriptor items for possible future use. The value for such descriptors will be 0.0.)
"d" before a descriptor name means a "difference", e.g., difference Chi indices.
"min" before a descriptor name means a "minimum value", e.g., minSHsOH is the minimum value of the SHsOH atom E-State descriptor.
"max" before a descriptor name means a "maximum value", e.g., maxScarboxylate is the maximum value of the Scarboxylate group E-State descriptor.
keys to understanding atom type names:
each "s" within an atom type designation represents a single bond to that atom
each "d" within an atom type designation represents a double bond to that atom
each "t" within an atom type designation represents a triple bond to that atom
each "a" within an atom type designation represents an aromatic bond to that atom
Below we summarize the meaning of the various types of descriptors and show examples:
GENERAL
MOLECULE DESCRIPTORS: these describe some general properties like
atom and bond counts, molecular weight, name, formula, etc.
Examples: nvx,
molweight, molname, formula
CHI
DESCRIPTORS: these describe molecular connectivity of the
molecule. Structural features such as size, branching, unsaturation,
heteroatom content and cyclicity are encoded. The Chi symbol is
represented in the descriptor name with "X".
Examples: X0, X1, X2 (simple
path Chi indices for 1, 2 and 3 atoms (path order 0-2); nX0, nX1,
nX2 (path counts of order 0, 1, and 2); dX0, dX1, dX2 (difference
Chi indices of order 0, 1 and 2).
KAPPA
DESCRIPTORS: these describe the molecular shape of the molecule and
are derived from counts of zero-to-three bonded fragments.
Examples: k0, k1, k2, k3,
ka1, ka2, ka3, phia
TOPOLOGICAL
STATE DESCRIPTORS: these arise from the environment of each atom
due to other atoms and is only evaluated for the whole molecule.
Examples: totop, tets2
ELECTROTOPOLOGICAL
STATE (E-State) DESCRIPTORS: these arise from the electronic
environment of each atom due to its intrinsic electronic properties and
the influence of other atoms in the molecule. There are many many
atomic E-State descriptors which can be computed to parameterize key
properties such as hydrogen bonds, molecular polarity, etc. In
addition, atom type and group type E-State sums are computed for a
number of atoms and functional groups.
Examples: es1
(E-State of atom 1), SssCH2 (sum of E-States for methylenes),
SsNH3p (sum of E-States for ammoniums), SHBd (sum of
E-States for Hydrogen bond donor atoms), SHBint5 (sum of
E-State products for potential internal hydrogen bonds separated by 5
edges), Sketone (sum of E-States for ketone groups),
Strifluoromethyl (sum of E-States for trifluoromethyl groups)
GENERAL
MOLECULAR INFORMATION INDICES: these are derived from various other
calculations, but can be valuable for making comparisons on a whole
molecule basis.
Examples: W (Wiener
number), Qv (general polarity), diam (graph diameter)
The S file is a historical name for the location of all the Molconn-Z descriptors. The descriptors are organized into 49+ sets or records for each molecule. The following table provides a summary of those records and a brief description of the elements. 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.
The
* denotes those descriptors in the (default) "Useful Record Set", **
denotes a required descriptor record.
|
Record |
Name |
Elements |
|---|---|---|
|
1** |
molecule counts |
moleculenumber narecs nvx nedges nrings ncircuits nclass nelem ntpaths molweight molname formula |
|
2 |
path counts |
nX0 nX1 nX2 nXp3 nXp4 nXp5 nXp6 nXp7 nXp8 nXp9 nXp10 |
|
3 |
simple Chi indices |
X0 X1 X2 Xp3 Xp4 Xp5 Xp6 Xp7 Xp8 Xp9 Xp10 |
|
4* |
valence Chi indices |
Xv0 Xv1 Xv2 Xvp3 Xvp4 Xvp5 Xvp6 Xvp7 Xvp8 Xvp9 Xvp10 |
|
5 |
cluster/chain counts |
nXc3 nXc4 nXpc4 nXch3 nXch4 nXch5 nXch6 nXch7 nXch8 nXch9 nXch10 |
|
6 |
simple cluster/chain Chi indices |
Xc3 Xc4 Xpc4 Xch3 Xch4 Xch5 Xch6 Xch7 Xch8 Xch9 Xch10 |
|
7* |
valence cluster/chain Chi indices |
Xvc3 Xvc4 Xvpc4 Xvch3 Xvch4 Xvch5 Xvch6 Xvch7 Xvch8 Xvch9 Xvch10 |
|
8 |
simple difference Chi indices |
dX0 dX1 dX2 dXp3 dXp4 dXp5 dXp6 dXp7 dXp8 dXp9 dXp10 |
|
9 |
valence difference Chi indices |
dXv0 dXv1 dXv2 dXvp3 dXvp4 dXvp5 dXvp6 dXvp7 dXvp8 dXvp9 dXvp10 |
|
10* |
Kappa indices |
k0 k1 k2 k3 ka1 ka2 ka3 phia |
|
11* |
complexity indices |
knotp knotpv graphcomplexity sumdelI sumI tets1 tets2 tets3 htets1 htets2 htets3 |
|
12* |
shape indices |
diam muldiam rad mulrad ishape W Wp Pf WT Tg Tg3 Tm Tm3 |
|
13* |
information indices |
IDC IDCbar IDW IDWbar totop Si informationcontent redundancy Qs Qsv Qv |
|
14* |
H-Bond donor/acceptor counts and EStates |
nHBd nwHBd nHBa nwHBa SHBd SwHBd SHBa SwHBa hmax gmax hmin gmin hmaxpos hminneg |
|
15* |
internal H-Bond counts and EStates |
nHBint2 nHBint3 nHBint4
nHBint5 nHBint6 nHBint7 nHBint8 nHBint9 nHBint10 |
|
16 |
vertex degree counts |
nd1 nd2 nd3 nd4 nd5 nd6 |
|
17 |
edge-type counts |
etyp11 etyp12 etyp13 etyp14 etyp15 etyp16 etyp22 etyp23 etyp24 etyp25 etyp26 etyp33 etyp34 etyp35 etyp36 etyp44 etyp45 etyp46 etyp55 etyp56 etyp66 |
|
18 |
vertex alpha-gamma counts |
n2Pag11 n2Pag12 n2Pag13 n2Pag14 n2Pag15 n2Pag16 n2Pag22 n2Pag23 n2Pag24 n2Pag25 n2Pag26 n2Pag33 n2Pag34 n2Pag35 n2Pag36 n2Pag44 n2Pag45 n2Pag46 n2Pag55 n2Pag56 n2Pag66 |
|
19 |
vertex alpha-delta counts |
n3Pad11 n3Pad12 n3Pad13 n3Pad14 n3Pad15 n3Pad16 n3Pad22 n3Pad23 n3Pad24 n3Pad25 n3Pad26 n3Pad33 n3Pad34 n3Pad35 n3Pad36 n3Pad44 n3Pad45 n3Pad46 n3Pad55 n3Pad56 n3Pad66 |
|
20 |
vertex alpha-epsilon counts |
n4Pae11 n4Pae12 n4Pae13 n4Pae14 n4Pae15 n4Pae16 n4Pae22 n4Pae23 n4Pae24 n4Pae25 n4Pae26 n4Pae33 n4Pae34 n4Pae35 n4Pae36 n4Pae44 n4Pae45 n4Pae46 n4Pae55 n4Pae56 n4Pae66 |
|
21 |
element counts 1 |
nH nHe nLi nBe nB nC nN nO nF nNe nNa nMg nAl nSi nP nS nCl nAr nK nCa nSc nTi nV nCr nMn nFe nCo nNi nCu nZn |
|
22 |
element counts 2 |
nGa nGe nAs nSe nBr nKr nRb nSr nY nZr nNb nMo nTc nRu nRh nPd nAg nCd nIn nSn nSb nTe nI nXe nCs nBa nLa nCe nPr nNd |
|
23 |
element counts 3 |
nPm nSm nEu nGd nTb nDy nHo nEr nTm nYb nLu nHf nTa nW nRe nOs nIr nPt nAu nHg nTl nPb nBi nPo nAt nRn |
|
24 |
atom-type counts 1 |
nHsOH nHdNH nHsSH nHsNH2 nHssNH nHaaNH nHsNH3p nHssNH2p nHsssNHp nHtCH nHdCH2 nHdsCH nHaaCH nHCHnX nHCsats nHCsatu nHAvin n(unused) nHother nHmisc |
|
25 |
atom-type counts 2 |
n(unused) n(unused) nsLi nssBe nssssBem nsBH2 nssBH nsssB nssssBm n(unused) n(unused) n(unused) nsCH3 ndCH2 nssCH2 ntCH ndsCH naaCH nsssCH nddC |
|
26 |
atom-type counts 3 |
ntsC ndssC naasC naaaC nssssC n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) nsNH3p nsNH2 nssNH2p ndNH |
|
27 |
atom-type counts 4 |
nssNH naaNH ntN nsssNHp ndsN naaN nsssN nddsN naasN nssssNp n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) n(unused) nsOH |
|
28 |
atom-type counts 5 |
ndO nssO naaO naOm nsOm n(unused) n(unused) n(unused) n(unused) n(unused) nsF n(unused) nsSiH3 nssSiH2 nsssSiH nssssSi nsPH2 nssPH nsssP ndsssP |
|
29 |
atom-type counts 6 |
nddsP nsssssP n(unused) nsSH ndS nssS naaS ndssS nddssS nssssssS n(unused) n(unused) nsSm n(unused) n(unused) n(unused) nsCl nsGeH3 nssGeH2 nsssGeH |
|
30 |
atom-type counts 7 |
nssssGe nsAsH2 nssAsH nsssAs ndsssAs nddsAs nsssssAs nsSeH ndSe nssSe naaSe ndssSe nssssssSe nddssSe nsBr n(unused) n(unused) nsSnH3 nssSnH2 nsssSnH |
|
31 |
atom-type counts 8 |
nssssSn nsI nsPbH3 nssPbH2 nsssPbH nssssPb n(unused) |
|
32* |
atom-type EState sums 1 |
SHsOH SHdNH SHsSH SHsNH2 SHssNH SHaaNH SHsNH3p SHssNH2p SHsssNHp SHtCH SHdCH2 SHdsCH SHaaCH SHCHnX SHCsats SHCsatu SHAvin S(unused) SHother SHmisc |
|
33* |
atom-type EState sums 2 |
S(unused) S(unused) SsLi SssBe SssssBem SsBH2 SssBH SsssB SssssBm S(unused) S(unused) S(unused) SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC |
|
34* |
atom-type EState sums 3 |
StsC SdssC SaasC SaaaC SssssC S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) SsNH3p SsNH2 SssNH2p SdNH |
|
35* |
atom-type EState sums 4 |
SssNH SaaNH StN SsssNHp SdsN SaaN SsssN SddsN SaasN SssssNp S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) S(unused) SsOH |
|
36* |
atom-type EState sums 5 |
SdO SssO SaaO SaOm SsOm S(unused) S(unused) S(unused) S(unused) S(unused) SsF S(unused) SsSiH3 SssSiH2 SsssSiH SssssSi SsPH2 SssPH SsssP SdsssP |
|
37* |
atom-type EState sums 6 |
SddsP SsssssP S(unused) SsSH SdS SssS SaaS SdssS SddssS SssssssS S(unused) S(unused) SsSm S(unused) S(unused) S(unused) SsCl SsGeH3 SssGeH2 SsssGeH |
|
38* |
atom-type EState sums 7 |
SssssGe SsAsH2 SssAsH SsssAs SdsssAs SddsAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SssssssSe SddssSe SsBr S(unused) S(unused) SsSnH3 SssSnH2 SsssSnH |
|
39* |
atom-type EState sums 8 |
SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb S(unused) |
|
40 |
atom-type EState min 1 |
minSHsOH minSHdNH minSHsSH minSHsNH2 minSHssNH minSHaaNH minSHsNH3p minSHssNH2p minSHsssNHp minSHtCH minSHdCH2 minSHdsCH minSHaaCH minSHCHnX minSHCsats minSHCsatu minSHAvin minS minSHother minSHmisc |
|
41 |
atom-type EState min 2 |
minS(unused) minS(unused) minSsLi minSssBe minSssssBem minSsBH2 minSssBH minSsssB minSssssBm minS(unused) minS(unused) minS(unused) minSsCH3 minSdCH2 minSssCH2 minStCH minSdsCH minSaaCH minSsssCH minSddC |
|
42 |
atom-type EState min 3 |
minStsC minSdssC minSaasC minSaaaC minSssssC minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minSsNH3p minSsNH2 minSssNH2p minSdNH |
|
43 |
atom-type EState min 4 |
minSssNH minSaaNH minStN minSsssNHp minSdsN minSaaN minSsssN minSddsN minSaasN minSssssNp minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minSsOH |
|
44 |
atom-type EState min 5 |
minSdO minSssO minSaaO minSaOm minSsOm minS(unused) minS(unused) minS(unused) minS(unused) minS(unused) minSsF minS(unused) minSsSiH3 minSssSiH2 minSsssSiH minSssssSi minSsPH2 minSssPH minSsssP minSdsssP |
|
45 |
atom-type EState min 6 |
minSddsP minSsssssP minS(unused) minSsSH minSdS minSssS minSaaS minSdssS minSddssS minSssssssS minS(unused) minS(unused) minSsSm minS(unused) minS(unused) minS(unused) minSsCl minSsGeH3 minSssGeH2 minSsssGeH |
|
46 |
atom-type EState min 7 |
minSssssGe minSsAsH2 minSssAsH minSsssAs minSdsssAs minSddsAs minSsssssAs minSsSeH minSdSe minSssSe minSaaSe minSdssSe minSssssssSe minSddssSe minSsBr minS(unused) minS(unused) minSsSnH3 minSssSnH2 minSsssSnH |
|
47 |
atom-type EState min 8 |
minSssssSn minSsI minSsPbH3 minSssPbH2 minSsssPbH minSssssPb minS(unused) |
|
48 |
atom-type EState max 1 |
maxSHsOH maxSHdNH maxSHsSH maxSHsNH2 maxSHssNH maxSHaaNH maxSHsNH3p maxSHssNH2p maxSHsssNHp maxSHtCH maxSHdCH2 maxSHdsCH maxSHaaCH maxSHCHnX maxSHCsats maxSHCsatu maxSHAvin maxS maxSHother maxSHmisc |
|
49 |
atom-type EState max 2 |
maxS(unused) maxS(unused) maxSsLi maxSssBe maxSssssBem maxSsBH2 maxSssBH maxSsssB maxSssssBm maxS(unused) maxS(unused) maxS(unused) maxSsCH3 maxSdCH2 maxSssCH2 maxStCH maxSdsCH maxSaaCH maxSsssCH maxSddC |
|
50 |
atom-type EState max 3 |
maxStsC maxSdssC maxSaasC maxSaaaC maxSssssC maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxSsNH3p maxSsNH2 maxSssNH2p maxSdNH |
|
51 |
atom-type EState max 4 |
maxSssNH maxSaaNH maxStN maxSsssNHp maxSdsN maxSaaN maxSsssN maxSddsN maxSaasN maxSssssNp maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxSsOH |
|
52 |
atom-type EState max 5 |
maxSdO maxSssO maxSaaO maxSaOm maxSsOm maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxS(unused) maxSsF maxS(unused) maxSsSiH3 maxSssSiH2 maxSsssSiH maxSssssSi maxSsPH2 maxSssPH maxSsssP maxSdsssP |
|
53 |
atom-type EState max 6 |
maxSddsP maxSsssssP maxS(unused) maxSsSH maxSdS maxSssS maxSaaS maxSdssS maxSddssS maxSssssssS maxS(unused) maxS(unused) maxSsSm maxS(unused) maxS(unused) maxS(unused) maxSsCl maxSsGeH3 maxSssGeH2 maxSsssGeH |
|
54 |
atom-type EState max 7 |
maxSssssGe maxSsAsH2 maxSssAsH maxSsssAs maxSdsssAs maxSddsAs maxSsssssAs maxSsSeH maxSdSe maxSssSe maxSaaSe maxSdssSe maxSssssssSe maxSddssSe maxSsBr maxS(unused) maxS(unused) maxSsSnH3 maxSssSnH2 maxSsssSnH |
|
55 |
atom-type EState max 8 |
maxSssssSn maxSsI maxSsPbH3 maxSssPbH2 maxSsssPbH maxSssssPb maxS(unused) |
|
56 |
group-type counts 1 |
ntrifluoromethyl nimine namidine nnitrile ncarbonyl nketone naldehyde namide nurea ncarbamate ncarbamicacid nester ncarboxylate ncarboxylicacid ncarbonate |
|
57 |
group-type counts 2 |
nthiocarbonyl n(unused) nhydrazine n(unused) nazo nnitroso nnitro nnitrite nperoxide n(unused) n(unused) n(unused) nsulfoxide nsulfone nsulfonamide |
|
58 |
group-type counts 3 |
nsulfinate nsulfinicacid nsulfonate nsulfonicacid nsulfate nsulfuricacid ndisulfide n(unused) n(unused) nphosphonate nphosphonicacid nphosphate n(unused) n(unused) n(unused) |
|
59* |
group-type EState sums 1 |
Strifluoromethyl Simine Samidine Snitrile Scarbonyl Sketone Saldehyde Samide Surea Scarbamate Scarbamicacid Sester Scarboxylate Scarboxylicacid Scarbonate |
|
60* |
group-type EState sums 2 |
Sthiocarbonyl S(unused) Shydrazine S(unused) Sazo Snitroso Snitro Snitrite Speroxide S(unused) S(unused) S(unused) Ssulfoxide Ssulfone Ssulfonamide |
|
61* |
group-type EState sums 3 |
Ssulfinate Ssulfinicacid Ssulfonate Ssulfonicacid Ssulfate Ssulfuricacid Sdisulfide S(unused) S(unused) Sphosphonate Sphosphonicacid Sphosphate S(unused) S(unused) S(unused) |
|
62 |
group-type EState min 1 |
minStrifluoromethyl minSimine minSamidine minSnitrile minScarbonyl minSketone minSaldehyde minSamide minSurea minScarbamate minScarbamicacid minSester minScarboxylate minScarboxylicacid minScarbonate |
|
63 |
group-type EState min 2 |
minSthiocarbonyl minS(unused) minShydrazine minS(unused) minSazo minSnitroso minSnitro minSnitrite minSperoxide minS(unused) minS(unused) minS(unused) minSsulfoxide minSsulfone minSsulfonamide |
|
64 |
group-type EState min 3 |
minSsulfinate minSsulfinicacid minSsulfonate minSsulfonicacid minSsulfate minSsulfuricacid minSdisulfide minS(unused) minS(unused) minSphosphonate minSphosphonicacid minSphosphate minS(unused) minS(unused) minS(unused) |
|
65 |
group-type EState max 1 |
maxStrifluoromethyl maxSimine maxSamidine maxSnitrile maxScarbonyl maxSketone maxSaldehyde maxSamide maxSurea maxScarbamate maxScarbamicacid maxSester maxScarboxylate maxScarboxylicacid maxScarbonate |
|
66 |
group-type EState max 2 |
maxSthiocarbonyl maxS(unused) maxShydrazine maxS(unused) maxSazo maxSnitroso maxSnitro maxSnitrite maxSperoxide maxS(unused) maxS(unused) maxS(unused) maxSsulfoxide maxSsulfone maxSsulfonamide |
|
67 |
group-type EState max 3 |
maxSsulfinate maxSsulfinicacid maxSsulfonate maxSsulfonicacid maxSsulfate maxSsulfuricacid maxSdisulfide maxS(unused) maxS(unused) maxSphosphonate maxSphosphonicacid maxSphosphate maxS(unused) maxS(unused) maxS(unused) |
|
68 |
group-type H EState sums 1 |
Htrifluoromethyl Himine Hamidine Hnitrile Hcarbonyl Hketone Haldehyde Hamide Hurea Hcarbamate Hcarbamicacid Hester Hcarboxylate Hcarboxylicacid Hcarbonate |
|
69 |
group-type H EState sums 2 |
Hthiocarbonyl H(unused) Hhydrazine H(unused) Hazo Hnitroso Hnitro Hnitrite Hperoxide H(unused) H(unused) H(unused) Hsulfoxide Hsulfone Hsulfonamide |
|
70 |
group-type H EState sums 3 |
Hsulfinate Hsulfinicacid Hsulfonate Hsulfonicacid Hsulfate Hsulfuricacid Hdisulfide H(unused) H(unused) Hphosphonate Hphosphonicacid Hphosphate H(unused) H(unused) H(unused) |
|
71 |
group-type H EState min 1 |
minHtrifluoromethyl minHimine minHamidine minHnitrile minHcarbonyl minHketone minHaldehyde minHamide minHurea minHcarbamate minHcarbamicacid minHester minHcarboxylate minHcarboxylicacid minHcarbonate |
|
72 |
group-type H EState min 2 |
minHthiocarbonyl minH(unused) minHhydrazine minH(unused) minHazo minHnitroso minHnitro minHnitrite minHperoxide minH(unused) minH(unused) minH(unused) minHsulfoxide minHsulfone minHsulfonamide |
|
73 |
group-type H EState min 3 |
minHsulfinate minHsulfinicacid minHsulfonate minHsulfonicacid minHsulfate minHsulfuricacid minHdisulfide minH(unused) minH(unused) minHphosphonate minHphosphonicacid minHphosphate minH(unused) minH(unused) minH(unused) |
|
74 |
group-type H EState max 1 |
maxHtrifluoromethyl maxHimine maxHamidine maxHnitrile maxHcarbonyl maxHketone maxHaldehyde maxHamide maxHurea maxHcarbamate maxHcarbamicacid maxHester maxHcarboxylate maxHcarboxylicacid maxHcarbonate |
|
75 |
group-type H EState max 2 |
maxHthiocarbonyl maxH(unused) maxHhydrazine maxH(unused) maxHazo maxHnitroso maxHnitro maxHnitrite maxHperoxide maxH(unused) maxH(unused) maxH(unused) maxHsulfoxide maxHsulfone maxHsulfonamide |
|
76 |
group-type H EState max 3 |
maxHsulfinate maxHsulfinicacid maxHsulfonate maxHsulfonicacid maxHsulfate maxHsulfuricacid maxHdisulfide maxH(unused) maxH(unused) maxHphosphonate maxHphosphonicacid maxHphosphate maxH(unused) maxH(unused) maxH(unused) |
|
77a ... 77z |
atom eccentricities |
ecc1 ... ecc[nvx (number of atoms)] (15 per row, number of rows: narecs in record 1) |
|
78a ... 78z |
atom EStates |
es1 ... es[nvx (number of atoms)] (15 per row, number of rows: narecs in record 1) |
|
79a ... 79x |
atom H EStates |
hes1 ... hes[nvx (number of atoms)] (15 per row, number of rows: narecs in record 1) |
A more complete explanation of some of the descriptors from Table 1 is listed in the following table.
|
Record(s) |
variable |
description |
comments |
|---|---|---|---|
|
1** |
moleculenumber |
sequence number of molecule |
If narecs=0, the Molconn-Z calculation returned an error and none of the other records will be printed. The error number that caused this will be printed in the 7th field (instead of nclass) of the first record. Also NOTE the value of narecs determines the number of records for 77-79, see the top paragraph. (Note: narecs will be non-zero even if records 77-79 are not selected.) |
|
narecs |
number of records for atom-dependent parameters (in records 47-49) |
||
|
nvx |
number of nonhydrogen atoms in molecule |
||
|
nrings |
number of rings in molecule |
||
|
ncircuits |
number of circuits in molecule |
||
|
nclass |
number of classes of topologically (symmetry) equivalent graph vertices |
||
|
nelem |
number of (atomic) elements in molecule |
||
|
ntpaths |
count of independent paths in the object |
||
|
molweight |
molecular weight |
||
|
molname |
molecular name from the input |
||
|
formula |
molecular formula of a molecule |
||
|
2 |
nX0 - nXp10 |
counts of simple paths |
|
|
3 |
X0 - Xp10 |
connectivity (simple path) indices |
examine pair-wise correlations of Chi indices and retain set in which r < 0.80 |
|
4* |
Xv0 - Xvp10 |
connectivity (valence path) indices |
|
|
5 |
nXc3, nXc4 |
counts of simple clusters |
|
|
nXpc4 |
count of simple path/cluster-4 |
||
|
nXch3 - nXch10 |
counts of simple chains |
||
|
6 |
Xc3, Xc4 |
connectivity (simple cluster) indices |
examine pair-wise correlations of Cchi indices and retain set in which r < 0.80 |
|
Xpc4 |
connectivity (simple path/cluster-4) index |
||
|
Xch3 - Xch10 |
connectivity (simple chain) indices |
||
|
7* |
Xvc3, Xvc4 |
connectivity (valence cluster) indices |
|
|
Xvpc4 |
connectivity (simple path/cluster-4) index |
||
|
Xvch3 - Xvch10 |
connectivity (valence chain) indices |
||
|
8 |
dX0 - dXp10 |
difference connectivity (simple path) indices |
Not to be used when the direct Chi indices (above) are used; examine pair-wise correlations of difference chi indices and retain set in which r < 0.80 |
|
9 |
dxv0 - dxvp10 |
difference connectivity (valence path) indices |
|
|
10* |
k0 |
Kappa zero |
|
|
k1 - k3 |
Kappa simple indices |
||
|
ka1 - ka3 |
Kappa alpha indices |
||
|
phia |
flexibility index (k1*k2/nvx) |
||
|
11* |
knotp |
difference of Xc3 and Xpc4 |
|
|
knotpv |
difference of Xvc3 and Xvpc4 |
||
|
graphcomplexity |
ntpaths/nvx |
||
|
sumdelI |
sum of delta-I values |
||
|
sumI |
sum of the intrinsic state values I |
||
|
tets1, tets2, tets3 |
total topological state indices based on E-State indices |
||
|
htets1, htets2, htets3 |
total topological state indices based on H E-State indices |
||
|
12* |
diam |
graph diameter |
|
|
muldiam |
multiplicity of diameter |
||
|
rad |
graph radius |
||
|
mulrad |
multiplicity of radius |
||
|
ishape |
(diam - rad)/rad |
||
|
W |
Wiener number |
||
|
Wp |
Wiener-p number |
||
|
Pf |
Platt-f number |
||
|
WT |
Total Wiener number |
||
|
Tg |
terminal groups |
||
|
Tg3 |
terminal groups separated by 3 edges |
||
|
Tm |
methyls |
||
|
Tm3 |
methyls separated by 3 edges |
||
|
13* |
IDC, IDCbar, IDW, IDWbar |
Bonchev-Trinajstic information indices |
|
|
totop |
total topological index |
||
|
Si |
Shannon information index |
||
|
informationcontent |
Si*nvx |
||
|
redundancy |
1.0 - [Si/log10(nvx)] |
||
|
Qs |
specific polarity descriptor |
||
|
Qsv |
average polarity descriptor |
||
|
Qv |
general polarity descriptor |
||
|
14* |
nHBd |
count of (strong) Hydrogen Bond donors |
|
|
nwHBd |
count of weak Hydrogen Bond donors |
||
|
nHBa |
count of (strong) Hydrogen Bond acceptors |
||
|
nwHBa |
count of weak hydrogen bond acceptors |
||
|
SHBd |
sum of E-States for (strong) Hydrogen Bond donors |
||
|
SwHBd |
sum of E-States for weak Hydrogen Bond donors |
||
|
SHBa |
sum of E-States for (strong) Hydrogen Bond acceptors |
||
|
SwHBa |
sum of E-States for weak Hydrogen Bond acceptors |
||
|
hmax |
maximum H E-State |
||
|
gmax |
maximum E-State |
||
|
hmin |
minimum H E-State |
||
|
gmin |
minimum E-State |
||
|
hmaxpos |
maximum positive H E-State |
usually the same as hmax and hmin |
|
|
hminneg |
minimum negative H E-State |
||
|
15* |
nHBint2 - nHBin10 |
counts of potential internal Hydrogen Bonds of designated path length |
path lengths 3-6 more commonly observed in organic molecules |
|
SHBint2 - SHBint10 |
sum of E-State descriptors of strength for potential Hydrogen Bonds of designated path length |
||
|
16 |
nd1 - nd6 |
number of vertexes for which delta (d) = 1 - 6 |
these parameters are mostly of interest for graph theory. |
|
17 |
etyp11, etyp12, - etyp66 |
vertex property: number of bonded atom pairs with vertex delta = alpha and vertex delta = beta. The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4. For example, etype[1][3] is the count of occurrences where an atom with one connection is bonded to an atom with three connections. |
|
|
18 |
n2Pag11 - n2Pag66 |
vertex property: number of atom pairs with vertex delta = alpha and vertex delta = gamma separated by 2 edges. The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4. For example, n2Pag[1][3] is the count of occurrences where an atom with one connection is separated by two bonds from an atom with three connections. |
|
|
19 |
n3Pad11 - n3Pad66 |
vertex property: number of atom pairs with vertex delta = alpha and vertex delta = delta separated by 3 edges. The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4. For example, n3Pad[1][3] is the count of occurrences where an atom with one connection is separated by three bonds from an atom with three connections. |
|
|
20 |
n4Pae11 - n4Pae66 |
vertex property: number of atom pairs with vertex delta = alpha and vertex delta = epsilon separated by 4 edges. The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4. For example, n4Pae[1][3] is the count of occurrences where an atom with one connection is separated by four bonds from an atom with three connections. |
|
|
21 |
nH, nHe, ... nZn |
counts of element types: atomic number 1 - 30 |
|
|
22 |
nGa, nGe, ... nNd |
counts of element types: atomic number 31 - 60 |
|
|
23 |
nPm, nSm, ... nRn |
counts of element type: atomic number 61 - 86 |
|
|
24 |
nHsOH, nHdNH, .. nHCHnX, |
counts of atom-types: e.g., HsOH = H of single bond to OH, etc. |
|
|
nHCsats |
count of atom-type: H on C sp3 bonded to saturated C |
||
|
nHCsatu |
count of atom-type: H on C sp3 bonded to unsaturated C |
||
|
nHAvin |
count of atom-type: H on C vinyl bonded to C aromatic |
||
|
nHother |
count of atom-types: H on aaCH, dCH2 or dsCH |
||
|
nHmisc |
count of atom types: H bonded to B, Si, P, Ge, As, Se, Sn or Pb |
||
|
25 |
nsLi, nssBe, ... nddC |
count of atom-types: e.g., sLi = single bond to Li, tsC = one single and 1 triple bond to C |
|
|
26 |
ntsC, ndssC, ... ndNH |
count of atom-types: e.g., dssC = one double and 2 single bonds to C, aasC = two aromatic and one single to C (benzene) |
|
|
27 |
nssNH, nssO, ... nsOH |
count of atom-types: e.g., aaN = two aromatic bonds to N, ssO = two single bonds to O |
|
|
28 |
ndO, nssO, ... ndsssP |
count of atom-types: e.g., sSiH3 = one single bond to Si with 3 H, ddssS = S with 2 double bonds and 2 single bonds |
|
|
29 |
nddsP, nsssssP ... nsssGeH |
count of atom-types: e.g., ssssssS = S with 6 single bonds, aaSe = Se with 2 aromatic bonds |
|
|
30 |
nssssGe - nsssSnH |
count of atom-types: e.g., aaSe = Se with 2 aromatic bonds |
sBr most useful in this set |
|
31 |
nssssSn - nssssPb |
count of atom-types: e.g., ssssSn = Sn with 4 single bonds |
|
|
32* |
SHsOH, SHdNH, ... SHCHnX |
sum of atom-type H E-State: e.g., HCHnX = H attached to C also bonded to halogen (X) |
|
|
SHCsats |
sum of atom-type H E-State: H on C sp3 bonded to saturated C |
||
|
SHCsatu |
sum of atom-type H E-State: H on C sp3 bonded to unsaturated C |
||
|
SHAvin |
sum of atom-type H E-State: H on C vinyl bonded to C aromatic |
||
|
SHother |
sum of atom-type H E-State: H on aaCH, dCH2 or dsCH |
||
|
SHmisc |
sum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb |
||
|
33* |
SsLi, SssBe, SssssBem ... SddC |
sum of atom-type E-State: e.g., ssssBem = Be with 4 single bonds and "m"inus formal charge |
|
|
34* |
StsC, SdssC, SaasC, ... SdNH |
sum of atom-type E-State: e.g., tsC = C with a triple and a single bond |
|
|
35* |
SssNH, SaaN, StN, ... SsOH |
sum of atom-type E-State: e.g., aaN = N with 2 aromatic bonds |
|
|
36* |
SdO, SssO, SaaO, ... SdsssP |
sum of atom-type E-State: e.g., sF = F with 1 single bond |
|
|
37* |
SddsP, SssssssSe, ... SsssGeH |
sum of atom-type E-State: e.g., sSm = S with 1 single bond and "m"inus formal charge |
|
|
38* |
SssssGe, SsAsH2, ... SsssSnH |
sum of atom-type E-State: e.g., ssssGe = Ge with 4 single bonds |
sBr most useful in this set |
|
39* |
SssssSn, SsI, ... SssssPb |
Sum of atom-type E-State: e.g., sI = I with 1 single bond |
sI most useful in this set |
|
40 |
minSHsOH, minSHdNH, ... minSHmisc |
Min value of atom-type E-State found in records #32-#39. |
|
|
41 |
minSsLi, minSssBe, ... minSddC |
|
|
|
42 |
minStsC, minSdssC, ... minSdNH |
|
|
|
43 |
minSssNH, minSaaNH, ... minSsOH |
|
|
|
44 |
minSdO, minSssO, ... minSdsssP |
|
|
|
45 |
minSddsP, minSsssssP, ... minSsssGeH |
|
|
|
46 |
minSssssGe, minSsAsH2,...minSsssSnH |
|
|
|
47 |
minSssssSn, minSsI, ... minSssssPb |
|
|
|
48 |
maxSHsOH, maxSHdNH, ... maxSHmisc |
Max value of atom-type E-State found in records #32-#39. |
|
|
49 |
maxSsLi, maxSssBe, ... maxSddC |
|
|
|
50 |
maxStsC, maxSdssC, ... maxSdNH |
|
|
|
51 |
maxSssNH, maxSaaNH, ... maxSsOH |
|
|
|
52 |
maxSdO, maxSssO, ... maxSdsssP |
|
|
|
53 |
maxSddsP, maxSsssssP,... maxSsssGeH |
|
|
|
54 |
maxSssssGe,maxSsAsH2,..maxSsssSnH |
|
|
|
55 |
maxSssssSn, maxSsI, ... maxSssssPb |
|
|
|
56 |
ntrifluoromethyl ... ncarbonate |
count of functional groups |
|
|
57 |
nthiocarbonyl ... nsulfonamide |
||
|
58 |
nsulfinate ... nphosphate |
||
|
59* |
Strifluoromethyl ... Scarbonate |
sum of group-type E-State values |
|
|
60* |
Sthiocarbonyl ... Ssulfonamide |
||
|
61* |
Ssulfinate ... Sphosphate |
||
| 62 |
minStrifluoromethyl ... minScarbonate | minimum values of group-type E-State descriptor |
|
| 63 |
minSthiocarbonyl ... minSsulfonamide | ||
| 64 |
minSsulfinate ... minSphosphate | ||
| 65 |
maxStrifluoromethyl ... maxScarbonate | maximum values of group-type E-State descriptor |
|
| 66 |
maxSthiocarbonyl ... maxSsulfonamide | ||
| 67 |
maxSsulfinate ... maxSphosphate | ||
|
68 |
Htrifluoromethyl ... Hcarbonate |
group-type Hydrogen E-State values | |
|
69 |
Hthiocarbonyl ... Hsulfonamide |
||
| 70 |
Hsulfinate ... Hphosphate | ||
| 71 |
minHtrifluoromethyl ... minHcarbonate | minimum values for group-type Hydrogen E-State
descriptor |
|
| 72 |
minHthiocarbonyl ... minHsulfonamide | ||
| 73 |
minHsulfinate ... minHphosphate | ||
| 74 |
maxHtrifluoromethyl ... maxHcarbonate | maximum values for group-type Hydrogen E-State
descriptor |
|
| 75 |
maxHthiocarbonyl ... maxHsulfonamide | ||
| 76 |
maxHsulfinate ... maxHphosphate | ||
|
77a ... 77z |
ecc1 ... ecc[nvx (number of atoms)] |
atom eccentricities |
See comments for record #1 concerning narecs. Generally not useful because of the difficulty in indexing the atom "numbers" for a series of molecules. |
|
78a ... 78z |
es1 ... es[nvx (number of atoms)] |
atom E-States |
|
|
79a ... 79x |
hes1 ... hes[nvx (number of atoms)] |
atom H E-States |
The Descriptor Position and Record Changes in the
S-File for version 4.10
4.09 Record#: changes in 4.10
7: Xvcp8 changed to Xvch8
25: n nsLi changed to n n nsLi; ntsC moved from record#25 to record#26
26: ntsC moved from 25 to 26; 2 blanks added nssssC n n n n n n n n n
nsNH3p changed to nssssC n n n n n n n n n n n nsNH3p; nssNH naaNH ntN
moved from record#26 to record#27
27: nssNH naaNH ntN moved from record#26 to record#27; ndO nssO naaO
moved from record#27 to record#28
28: ndO nssO naaO moved from record#27 to record#28; nddsP nsssssP n
moved from record#28 to record#29
29: nddsP nsssssP n moved from record#28 to record#29; nssssGe nsAsH2
nssAsH moved from record#29 to record#30
30: nssssGe nsAsH2 nssAsH moved from record#29 to record#30; nssssSn
nsI nsPbH3 moved from record#30 to record#31
31: nssssSn nsI nsPbH3 moved from record#30 to record#31
33: one place holder added S SsLi changed to S S SsLi; StsC moved to
from record#33 to record#34
34: StsC moved to from record#33 to record#34; 2 space holders added
SssssC S S S S S S S S S SsNH3p changed to SssssC S S S S S S S S S S S
SsNH3p; SssNH SaaNH StN moved from record#34 to record#35.
35: SssNH SaaNH StN moved from record#34 to record#35; SdO SssO SaaO
moved from record#35 to record#36.
36: SdO SssO SaaO moved from record#35 to record#36; SddsP SsssssP S
moved from record#36 to record#37.
37: SddsP SsssssP S moved from record#36 to record#37; SssssGe SsAsH2
SssAsH moved from record#37 to record#38.
38: SssssGe SsAsH2 SssAsH moved from record#37 to record#38; SssssSn
SsI SsPbH3 moved from record#38 to record#39.
39: SssssSn SsI SsPbH3 moved from record#38 to record#39.
40: moved to record#56 no changes
41: moved to record#57 no changes
42: moved to record#58 no changes
43: moved to record#59 no changes
44: moved to record#60 no changes
45: moved to record#61 no changes
46: moved to record#68 no changes
47: moved to record#69 no changes
48: moved to record#70 no changes
49: moved to record#77 no changes
50: moved to record#78 no changes
51: moved to record#79 no changes
CSVUSEFUL:
molnumber,errorcode,molname,nvx,nedges,nrings,ncircuits,nclass,nelem,ntpaths,molweight,Xv0,Xv1,Xv2,Xvp3,Xvp4,Xvp5,Xvp6,Xvp7,Xvp8,Xvp9,Xvp10,Xvc3,Xvc4,Xvpc4,Xvch3,Xvch4,Xvch5,Xvch6,Xvch7,Xvch8,Xvch9,Xvch10,ka1,ka2,ka3,phia,sumdelI,sumI,Qv,SHBd,SwHBd,SHBa,SwHBa,hmax,gmax,hmin,gmin,SHBint2,SHBint3,SHBint4,SHBint5,SHBint6,SHBint7,SHBint8,SHBint9,SHBint10,SHsOH,SHdNH,SHsSH,SHsNH2,SHssNH,SHaaNH,SHsNH3p,SHssNH2p,SHsssNHp,SHtCH,SHdCH2,SHdsCH,SHaaCH,SHCHnX,SHCsats,SHCsatu,SHAvin,SHother,SHmisc,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,SaOm,SsOm,SsF,SsPH2,SssPH,SsssP,SdsssP,SddsP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SssssssS,SsSm,SsCl,SsBr,SsI,Strifluoromethyl,Simine,Samidine,Snitrile,Scarbonyl,Sketone,Saldehyde,Samide,Surea,Scarbamate,Scarbamicacid,Sester,Scarboxylate,Scarboxylicacid,Scarbonate,Sthiocarbonyl,Shydrazine,Sazo,Snitroso,Snitro,Snitrite,Speroxide,Ssulfoxide,Ssulfone,Ssulfonamide,Ssulfinate,Ssulfinicacid,Ssulfonate,Ssulfonicacid,Ssulfate,Ssulfuricacid,Sdisulfide,Sphosphonate,Sphosphonicacid,Sphosphate,Htrifluoromethyl,Himine,Hamidine,Hnitrile,Hcarbonyl,Hketone,Haldehyde,Hamide,Hurea,Hcarbamate,Hcarbamicacid,Hester,Hcarboxylate,Hcarboxylicacid,Hcarbonate,Hthiocarbonyl,Hhydrazine,Hazo,Hnitroso,Hnitro,Hnitrite,Hperoxide,Hsulfoxide,Hsulfone,Hsulfonamide,Hsulfinate,Hsulfinicacid,Hsulfonate,Hsulfonicacid,Hsulfate,Hsulfuricacid,Hdisulfide,Hphosphonate,Hphosphonicacid,Hphosphate
For Molconn-Z version 4.10, the "S File" contains 28 new records (352 new descriptors)
(#40-55, #62-67, #71-76). These new records contain min and max values
for the atom-type and group-type EStates and min and max values for the
group-type H EStates. In addition, the CSVUSEFUL set contains 35 new descriptors
from the group-type H E-State.