comparison CADDSuite-1.6/data/QSAR/dragon_descriptors.txt @ 8:dbb480e39d95 draft

Uploaded
author marcel
date Sat, 15 Dec 2012 13:15:46 -0500
parents
children
comparison
equal deleted inserted replaced
7:bfab27640f5e 8:dbb480e39d95
1 MW molecular weight
2 AMW average molecular weight
3 Sv sum of atomic van der Waals volumes (scaled on Carbon atom)
4 Se sum of atomic Sanderson electronegativities (scaled on Carbon atom)
5 Sp sum of atomic polarizabilities (scaled on Carbon atom)
6 Ss sum of Kier-Hall electrotopological states
7 Mv mean atomic van der Waals volume (scaled on Carbon atom)
8 Me mean atomic Sanderson electronegativity (scaled on Carbon atom)
9 Mp mean atomic polarizability (scaled on Carbon atom)
10 Ms mean electrotopological state
11 nAT number of atoms
12 nSK number of non-H atoms
13 nBT number of bonds
14 nBO number of non-H bonds
15 nBM number of multiple bonds
16 SCBO sum of conventional bond orders (H-depleted)
17 ARR aromatic ratio
18 nCIC number of rings
19 nCIR number of circuits
20 RBN number of rotatable bonds
21 RBF rotatable bond fraction
22 nDB number of double bonds
23 nTB number of triple bonds
24 nAB number of aromatic bonds
25 nH number of Hydrogen atoms
26 nC number of Carbon atoms
27 nN number of Nitrogen atoms
28 nO number of Oxygen atoms
29 nP number of Phosphorous atoms
30 nS number of Sulfur atoms
31 nF number of Fluorine atoms
32 nCL number of Chlorine atoms
33 nBR number of Bromine atoms
34 nI number of Iodine atoms
35 nB number of Boron atoms
36 nHM number of heavy atoms
37 nX number of halogen atoms
38 nR03 number of 3-membered rings
39 nR04 number of 4-membered rings
40 nR05 number of 5-membered rings
41 nR06 number of 6-membered rings
42 nR07 number of 7-membered rings
43 nR08 number of 8-membered rings
44 nR09 number of 9-membered rings
45 nR10 number of 10-membered rings
46 nR11 number of 11-membered rings
47 nR12 number of 12-membered rings
48 nBnz number of benzene-like rings
49 ZM1 first Zagreb index M1
50 ZM1V first Zagreb index by valence vertex degrees
51 ZM2 second Zagreb index M2
52 ZM2V second Zagreb index by valence vertex degrees
53 Qindex Quadratic index
54 SNar Narumi simple topological index (log)
55 HNar Narumi harmonic topological index
56 GNar Narumi geometric topological index
57 Xt Total structure connectivity index
58 Dz Pogliani index
59 Ram ramification index
60 Pol polarity number
61 LPRS log of product of row sums (PRS)
62 VDA average vertex distance degree
63 MSD mean square distance index (Balaban)
64 SMTI Schultz Molecular Topological Index (MTI)
65 SMTIV Schultz MTI by valence vertex degrees
66 GMTI Gutman Molecular Topological Index
67 GMTIV Gutman MTI by valence vertex degrees
68 Xu Xu index
69 SPI superpendentic index
70 W Wiener W index
71 WA mean Wiener index
72 Har Harary H index
73 Har2 square reciprocal distance sum index
74 QW quasi-Wiener index (Kirchhoff number)
75 TI1 first Mohar index TI1
76 TI2 second Mohar index TI2
77 STN spanning tree number (log)
78 HyDp hyper-distance-path index
79 RHyDp reciprocal hyper-distance-path index
80 w detour index
81 ww hyper-detour index
82 Rww reciprocal hyper-detour index
83 D/D distance/detour index
84 Wap all-path Wiener index
85 WhetZ Wiener-type index from Z weighted distance matrix (Barysz matrix)
86 Whetm Wiener-type index from mass weighted distance matrix
87 Whetv Wiener-type index from van der Waals weighted distance matrix
88 Whete Wiener-type index from electronegativity weighted distance matrix
89 Whetp Wiener-type index from polarizability weighted distance matrix
90 J Balaban distance connectivity index
91 JhetZ Balaban-type index from Z weighted distance matrix (Barysz matrix)
92 Jhetm Balaban-type index from mass weighted distance matrix
93 Jhetv Balaban-type index from van der Waals weighted distance matrix
94 Jhete Balaban-type index from electronegativity weighted distance matrix
95 Jhetp Balaban-type index from polarizability weighted distance matrix
96 MAXDN maximal electrotopological negative variation
97 MAXDP maximal electrotopological positive variation
98 DELS molecular electrotopological variation
99 TIE E-state topological parameter
100 S0K Kier symmetry index
101 S1K 1-path Kier alpha-modified shape index
102 S2K 2-path Kier alpha-modified shape index
103 S3K 3-path Kier alpha-modified shape index
104 PHI Kier flexibility index
105 BLI Kier benzene-likeliness index
106 PW2 path/walk 2 - Randic shape index
107 PW3 path/walk 3 - Randic shape index
108 PW4 path/walk 4 - Randic shape index
109 PW5 path/walk 5 - Randic shape index
110 PJI2 2D Petitjean shape index
111 CSI eccentric connectivity index
112 ECC eccentricity
113 AECC average eccentricity
114 DECC eccentric
115 MDDD mean distance degree deviation
116 UNIP unipolarity
117 CENT centralization
118 VAR variation
119 BAC Balaban centric index
120 Lop Lopping centric index
121 ICR radial centric information index
122 D/Dr03 distance/detour ring index of order 3
123 D/Dr04 distance/detour ring index of order 4
124 D/Dr05 distance/detour ring index of order 5
125 D/Dr06 distance/detour ring index of order 6
126 D/Dr07 distance/detour ring index of order 7
127 D/Dr08 distance/detour ring index of order 8
128 D/Dr09 distance/detour ring index of order 9
129 D/Dr10 distance/detour ring index of order 10
130 D/Dr11 distance/detour ring index of order 11
131 D/Dr12 distance/detour ring index of order 12
132 T(N..N) sum of topological distances between N..N
133 T(N..O) sum of topological distances between N..O
134 T(N..S) sum of topological distances between N..S
135 T(N..P) sum of topological distances between N..P
136 T(N..F) sum of topological distances between N..F
137 T(N..Cl) sum of topological distances between N..Cl
138 T(N..Br) sum of topological distances between N..Br
139 T(N..I) sum of topological distances between N..I
140 T(O..O) sum of topological distances between O..O
141 T(O..S) sum of topological distances between O..S
142 T(O..P) sum of topological distances between O..P
143 T(O..F) sum of topological distances between O..F
144 T(O..Cl) sum of topological distances between O..Cl
145 T(O..Br) sum of topological distances between O..Br
146 T(O..I) sum of topological distances between O..I
147 T(S..S) sum of topological distances between S..S
148 T(S..P) sum of topological distances between S..P
149 T(S..F) sum of topological distances between S..F
150 T(S..Cl) sum of topological distances between S..Cl
151 T(S..Br) sum of topological distances between S..Br
152 T(S..I) sum of topological distances between S..I
153 T(P..P) sum of topological distances between P..P
154 T(P..F) sum of topological distances between P..F
155 T(P..Cl) sum of topological distances between P..Cl
156 T(P..Br) sum of topological distances between P..Br
157 T(P..I) sum of topological distances between P..I
158 T(F..F) sum of topological distances between F..F
159 T(F..Cl) sum of topological distances between F..Cl
160 T(F..Br) sum of topological distances between F..Br
161 T(F..I) sum of topological distances between F..I
162 T(Cl..Cl) sum of topological distances between Cl..Cl
163 T(Cl..Br) sum of topological distances between Cl..Br
164 T(Cl..I) sum of topological distances between Cl..I
165 T(Br..Br) sum of topological distances between Br..Br
166 T(Br..I) sum of topological distances between Br..I
167 T(I..I) sum of topological distances between I..I
168 MWC01 molecular walk count of order 01 (number of non-H bonds, nBO)
169 MWC02 molecular walk count of order 02
170 MWC03 molecular walk count of order 03
171 MWC04 molecular walk count of order 04
172 MWC05 molecular walk count of order 05
173 MWC06 molecular walk count of order 06
174 MWC07 molecular walk count of order 07
175 MWC08 molecular walk count of order 08
176 MWC09 molecular walk count of order 09
177 MWC10 molecular walk count of order 10
178 TWC total walk count
179 SRW01 self-returning walk count of order 01 (number of non-H atoms, nSK)
180 SRW02 self-returning walk count of order 02 (twice the number of non-H bonds)
181 SRW03 self-returning walk count of order 03
182 SRW04 self-returning walk count of order 04
183 SRW05 self-returning walk count of order 05
184 SRW06 self-returning walk count of order 06
185 SRW07 self-returning walk count of order 07
186 SRW08 self-returning walk count of order 08
187 SRW09 self-returning walk count of order 09
188 SRW10 self-returning walk count of order 10
189 MPC01 molecular path count of order 01 (number of non-H bonds, nBO)
190 MPC02 molecular path count of order 02 (Gordon-Scantlebury index)
191 MPC03 molecular path count of order 03
192 MPC04 molecular path count of order 04
193 MPC05 molecular path count of order 05
194 MPC06 molecular path count of order 06
195 MPC07 molecular path count of order 07
196 MPC08 molecular path count of order 08
197 MPC09 molecular path count of order 09
198 MPC10 molecular path count of order 10
199 piPC01 molecular multiple path count of order 01 (sum of conventional bond orders, SCBO)
200 piPC02 molecular multiple path count of order 02
201 piPC03 molecular multiple path count of order 03
202 piPC04 molecular multiple path count of order 04
203 piPC05 molecular multiple path count of order 05
204 piPC06 molecular multiple path count of order 06
205 piPC07 molecular multiple path count of order 07
206 piPC08 molecular multiple path count of order 08
207 piPC09 molecular multiple path count of order 09
208 piPC10 molecular multiple path count of order 10
209 TPC total path count
210 piID conventional bond-order ID number
211 PCR ratio of multiple path count over path count
212 PCD difference between multiple path count and path count
213 CID Randic ID number
214 BID Balaban ID number
215 ISIZ information index on molecular size
216 IAC total information index of atomic composition
217 AAC mean information index on atomic composition
218 IDE mean information content on the distance equality
219 IDM mean information content on the distance magnitude
220 IDDE mean information content on the distance degree equality
221 IDDM mean information content on the distance degree magnitude
222 IDET total information content on the distance equality
223 IDMT total information content on the distance magnitude
224 IVDE mean information content on the vertex degree equality
225 IVDM mean information content on the vertex degree magnitude
226 HVcpx graph vertex complexity index
227 HDcpx graph distance complexity index (log)
228 Uindex Balaban U index
229 Vindex Balaban V index
230 Xindex Balaban X index
231 Yindex Balaban Y index
232 IC0 information content index (neighborhood symmetry of 0-order)
233 TIC0 total information content index (neighborhood symmetry of 0-order)
234 SIC0 structural information content (neighborhood symmetry of 0-order)
235 CIC0 complementary information content (neighborhood symmetry of 0-order)
236 BIC0 bond information content (neighborhood symmetry of 0-order)
237 IC1 information content index (neighborhood symmetry of 1-order)
238 TIC1 total information content index (neighborhood symmetry of 1-order)
239 SIC1 structural information content (neighborhood symmetry of 1-order)
240 CIC1 complementary information content (neighborhood symmetry of 1-order)
241 BIC1 bond information content (neighborhood symmetry of 1-order)
242 IC2 information content index (neighborhood symmetry of 2-order)
243 TIC2 total information content index (neighborhood symmetry of 2-order)
244 SIC2 structural information content (neighborhood symmetry of 2-order)
245 CIC2 complementary information content (neighborhood symmetry of 2-order)
246 BIC2 bond information content (neighborhood symmetry of 2-order)
247 IC3 information content index (neighborhood symmetry of 3-order)
248 TIC3 total information content index (neighborhood symmetry of 3-order)
249 SIC3 structural information content (neighborhood symmetry of 3-order)
250 CIC3 complementary information content (neighborhood symmetry of 3-order)
251 BIC3 bond information content (neighborhood symmetry of 3-order)
252 IC4 information content index (neighborhood symmetry of 4-order)
253 TIC4 total information content index (neighborhood symmetry of 4-order)
254 SIC4 structural information content (neighborhood symmetry of 4-order)
255 CIC4 complementary information content (neighborhood symmetry of 4-order)
256 BIC4 bond information content (neighborhood symmetry of 4-order)
257 IC5 information content index (neighborhood symmetry of 5-order)
258 TIC5 total information content index (neighborhood symmetry of 5-order)
259 SIC5 structural information content (neighborhood symmetry of 5-order)
260 CIC5 complementary information content (neighborhood symmetry of 5-order)
261 BIC5 bond information content (neighborhood symmetry of 5-order)
262 ATS1m Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses
263 ATS2m Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses
264 ATS3m Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses
265 ATS4m Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses
266 ATS5m Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses
267 ATS6m Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses
268 ATS7m Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses
269 ATS8m Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses
270 ATS1v Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes
271 ATS2v Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes
272 ATS3v Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes
273 ATS4v Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes
274 ATS5v Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes
275 ATS6v Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes
276 ATS7v Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes
277 ATS8v Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes
278 ATS1e Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities
279 ATS2e Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities
280 ATS3e Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities
281 ATS4e Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities
282 ATS5e Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities
283 ATS6e Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities
284 ATS7e Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities
285 ATS8e Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities
286 ATS1p Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities
287 ATS2p Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities
288 ATS3p Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities
289 ATS4p Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities
290 ATS5p Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities
291 ATS6p Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities
292 ATS7p Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities
293 ATS8p Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities
294 MATS1m Moran autocorrelation - lag 1 / weighted by atomic masses
295 MATS2m Moran autocorrelation - lag 2 / weighted by atomic masses
296 MATS3m Moran autocorrelation - lag 3 / weighted by atomic masses
297 MATS4m Moran autocorrelation - lag 4 / weighted by atomic masses
298 MATS5m Moran autocorrelation - lag 5 / weighted by atomic masses
299 MATS6m Moran autocorrelation - lag 6 / weighted by atomic masses
300 MATS7m Moran autocorrelation - lag 7 / weighted by atomic masses
301 MATS8m Moran autocorrelation - lag 8 / weighted by atomic masses
302 MATS1v Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes
303 MATS2v Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes
304 MATS3v Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes
305 MATS4v Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes
306 MATS5v Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes
307 MATS6v Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes
308 MATS7v Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes
309 MATS8v Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes
310 MATS1e Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
311 MATS2e Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
312 MATS3e Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
313 MATS4e Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
314 MATS5e Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
315 MATS6e Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
316 MATS7e Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
317 MATS8e Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
318 MATS1p Moran autocorrelation - lag 1 / weighted by atomic polarizabilities
319 MATS2p Moran autocorrelation - lag 2 / weighted by atomic polarizabilities
320 MATS3p Moran autocorrelation - lag 3 / weighted by atomic polarizabilities
321 MATS4p Moran autocorrelation - lag 4 / weighted by atomic polarizabilities
322 MATS5p Moran autocorrelation - lag 5 / weighted by atomic polarizabilities
323 MATS6p Moran autocorrelation - lag 6 / weighted by atomic polarizabilities
324 MATS7p Moran autocorrelation - lag 7 / weighted by atomic polarizabilities
325 MATS8p Moran autocorrelation - lag 8 / weighted by atomic polarizabilities
326 GATS1m Geary autocorrelation - lag 1 / weighted by atomic masses
327 GATS2m Geary autocorrelation - lag 2 / weighted by atomic masses
328 GATS3m Geary autocorrelation - lag 3 / weighted by atomic masses
329 GATS4m Geary autocorrelation - lag 4 / weighted by atomic masses
330 GATS5m Geary autocorrelation - lag 5 / weighted by atomic masses
331 GATS6m Geary autocorrelation - lag 6 / weighted by atomic masses
332 GATS7m Geary autocorrelation - lag 7 / weighted by atomic masses
333 GATS8m Geary autocorrelation - lag 8 / weighted by atomic masses
334 GATS1v Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes
335 GATS2v Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes
336 GATS3v Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes
337 GATS4v Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes
338 GATS5v Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes
339 GATS6v Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes
340 GATS7v Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes
341 GATS8v Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes
342 GATS1e Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
343 GATS2e Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
344 GATS3e Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
345 GATS4e Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
346 GATS5e Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
347 GATS6e Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
348 GATS7e Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
349 GATS8e Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
350 GATS1p Geary autocorrelation - lag 1 / weighted by atomic polarizabilities
351 GATS2p Geary autocorrelation - lag 2 / weighted by atomic polarizabilities
352 GATS3p Geary autocorrelation - lag 3 / weighted by atomic polarizabilities
353 GATS4p Geary autocorrelation - lag 4 / weighted by atomic polarizabilities
354 GATS5p Geary autocorrelation - lag 5 / weighted by atomic polarizabilities
355 GATS6p Geary autocorrelation - lag 6 / weighted by atomic polarizabilities
356 GATS7p Geary autocorrelation - lag 7 / weighted by atomic polarizabilities
357 GATS8p Geary autocorrelation - lag 8 / weighted by atomic polarizabilities
358 EPS0 edge connectivity index of order 0
359 EPS1 edge connectivity index of order 1
360 EEig01x Eigenvalue 01from edge adj. matrix weighted by edge degrees
361 EEig02x Eigenvalue 02from edge adj. matrix weighted by edge degrees
362 EEig03x Eigenvalue 03from edge adj. matrix weighted by edge degrees
363 EEig04x Eigenvalue 04from edge adj. matrix weighted by edge degrees
364 EEig05x Eigenvalue 05from edge adj. matrix weighted by edge degrees
365 EEig06x Eigenvalue 06from edge adj. matrix weighted by edge degrees
366 EEig07x Eigenvalue 07from edge adj. matrix weighted by edge degrees
367 EEig08x Eigenvalue 08from edge adj. matrix weighted by edge degrees
368 EEig09x Eigenvalue 09from edge adj. matrix weighted by edge degrees
369 EEig10x Eigenvalue 10from edge adj. matrix weighted by edge degrees
370 EEig11x Eigenvalue 11from edge adj. matrix weighted by edge degrees
371 EEig12x Eigenvalue 12from edge adj. matrix weighted by edge degrees
372 EEig13x Eigenvalue 13from edge adj. matrix weighted by edge degrees
373 EEig14x Eigenvalue 14from edge adj. matrix weighted by edge degrees
374 EEig15x Eigenvalue 15from edge adj. matrix weighted by edge degrees
375 EEig01d Eigenvalue 01 from edge adj. matrix weighted by dipole moments
376 EEig02d Eigenvalue 02 from edge adj. matrix weighted by dipole moments
377 EEig03d Eigenvalue 03 from edge adj. matrix weighted by dipole moments
378 EEig04d Eigenvalue 04 from edge adj. matrix weighted by dipole moments
379 EEig05d Eigenvalue 05 from edge adj. matrix weighted by dipole moments
380 EEig06d Eigenvalue 06 from edge adj. matrix weighted by dipole moments
381 EEig07d Eigenvalue 07 from edge adj. matrix weighted by dipole moments
382 EEig08d Eigenvalue 08 from edge adj. matrix weighted by dipole moments
383 EEig09d Eigenvalue 09 from edge adj. matrix weighted by dipole moments
384 EEig10d Eigenvalue 10 from edge adj. matrix weighted by dipole moments
385 EEig11d Eigenvalue 11 from edge adj. matrix weighted by dipole moments
386 EEig12d Eigenvalue 12 from edge adj. matrix weighted by dipole moments
387 EEig13d Eigenvalue 13 from edge adj. matrix weighted by dipole moments
388 EEig14d Eigenvalue 14 from edge adj. matrix weighted by dipole moments
389 EEig15d Eigenvalue 15 from edge adj. matrix weighted by dipole moments
390 EEig01r Eigenvalue 01 from edge adj. matrix weighted by resonance integrals
391 EEig02r Eigenvalue 02 from edge adj. matrix weighted by resonance integrals
392 EEig03r Eigenvalue 03 from edge adj. matrix weighted by resonance integrals
393 EEig04r Eigenvalue 04 from edge adj. matrix weighted by resonance integrals
394 EEig05r Eigenvalue 05 from edge adj. matrix weighted by resonance integrals
395 EEig06r Eigenvalue 06 from edge adj. matrix weighted by resonance integrals
396 EEig07r Eigenvalue 07 from edge adj. matrix weighted by resonance integrals
397 EEig08r Eigenvalue 08 from edge adj. matrix weighted by resonance integrals
398 EEig09r Eigenvalue 09 from edge adj. matrix weighted by resonance integrals
399 EEig10r Eigenvalue 10 from edge adj. matrix weighted by resonance integrals
400 EEig11r Eigenvalue 11 from edge adj. matrix weighted by resonance integrals
401 EEig12r Eigenvalue 12 from edge adj. matrix weighted by resonance integrals
402 EEig13r Eigenvalue 13 from edge adj. matrix weighted by resonance integrals
403 EEig14r Eigenvalue 14 from edge adj. matrix weighted by resonance integrals
404 EEig15r Eigenvalue 15 from edge adj. matrix weighted by resonance integrals
405 ESpm01u Spectral moment 01 from edge adj. matrix
406 ESpm02u Spectral moment 02 from edge adj. matrix
407 ESpm03u Spectral moment 03 from edge adj. matrix
408 ESpm04u Spectral moment 04 from edge adj. matrix
409 ESpm05u Spectral moment 05 from edge adj. matrix
410 ESpm06u Spectral moment 06 from edge adj. matrix
411 ESpm07u Spectral moment 07 from edge adj. matrix
412 ESpm08u Spectral moment 08 from edge adj. matrix
413 ESpm09u Spectral moment 09 from edge adj. matrix
414 ESpm10u Spectral moment 10 from edge adj. matrix
415 ESpm11u Spectral moment 11 from edge adj. matrix
416 ESpm12u Spectral moment 12 from edge adj. matrix
417 ESpm13u Spectral moment 13 from edge adj. matrix
418 ESpm14u Spectral moment 14 from edge adj. matrix
419 ESpm15u Spectral moment 15 from edge adj. matrix
420 ESpm01x Spectral moment 01 from edge adj. matrix weighted by edge degrees
421 ESpm02x Spectral moment 02 from edge adj. matrix weighted by edge degrees
422 ESpm03x Spectral moment 03 from edge adj. matrix weighted by edge degrees
423 ESpm04x Spectral moment 04 from edge adj. matrix weighted by edge degrees
424 ESpm05x Spectral moment 05 from edge adj. matrix weighted by edge degrees
425 ESpm06x Spectral moment 06 from edge adj. matrix weighted by edge degrees
426 ESpm07x Spectral moment 07 from edge adj. matrix weighted by edge degrees
427 ESpm08x Spectral moment 08 from edge adj. matrix weighted by edge degrees
428 ESpm09x Spectral moment 09 from edge adj. matrix weighted by edge degrees
429 ESpm10x Spectral moment 10 from edge adj. matrix weighted by edge degrees
430 ESpm11x Spectral moment 11 from edge adj. matrix weighted by edge degrees
431 ESpm12x Spectral moment 12 from edge adj. matrix weighted by edge degrees
432 ESpm13x Spectral moment 13 from edge adj. matrix weighted by edge degrees
433 ESpm14x Spectral moment 14 from edge adj. matrix weighted by edge degrees
434 ESpm15x Spectral moment 15 from edge adj. matrix weighted by edge degrees
435 ESpm01d Spectral moment 01 from edge adj. matrix weighted by dipole moments
436 ESpm02d Spectral moment 02 from edge adj. matrix weighted by dipole moments
437 ESpm03d Spectral moment 03 from edge adj. matrix weighted by dipole moments
438 ESpm04d Spectral moment 04 from edge adj. matrix weighted by dipole moments
439 ESpm05d Spectral moment 05 from edge adj. matrix weighted by dipole moments
440 ESpm06d Spectral moment 06 from edge adj. matrix weighted by dipole moments
441 ESpm07d Spectral moment 07 from edge adj. matrix weighted by dipole moments
442 ESpm08d Spectral moment 08 from edge adj. matrix weighted by dipole moments
443 ESpm09d Spectral moment 09 from edge adj. matrix weighted by dipole moments
444 ESpm10d Spectral moment 10 from edge adj. matrix weighted by dipole moments
445 ESpm11d Spectral moment 11 from edge adj. matrix weighted by dipole moments
446 ESpm12d Spectral moment 12 from edge adj. matrix weighted by dipole moments
447 ESpm13d Spectral moment 13 from edge adj. matrix weighted by dipole moments
448 ESpm14d Spectral moment 14 from edge adj. matrix weighted by dipole moments
449 ESpm15d Spectral moment 15 from edge adj. matrix weighted by dipole moments
450 ESpm01r Spectral moment 01 from edge adj. matrix weighted by resonance integrals
451 ESpm02r Spectral moment 02 from edge adj. matrix weighted by resonance integrals
452 ESpm03r Spectral moment 03 from edge adj. matrix weighted by resonance integrals
453 ESpm04r Spectral moment 04 from edge adj. matrix weighted by resonance integrals
454 ESpm05r Spectral moment 05 from edge adj. matrix weighted by resonance integrals
455 ESpm06r Spectral moment 06 from edge adj. matrix weighted by resonance integrals
456 ESpm07r Spectral moment 07 from edge adj. matrix weighted by resonance integrals
457 ESpm08r Spectral moment 08 from edge adj. matrix weighted by resonance integrals
458 ESpm09r Spectral moment 09 from edge adj. matrix weighted by resonance integrals
459 ESpm10r Spectral moment 10 from edge adj. matrix weighted by resonance integrals
460 ESpm11r Spectral moment 11 from edge adj. matrix weighted by resonance integrals
461 ESpm12r Spectral moment 12 from edge adj. matrix weighted by resonance integrals
462 ESpm13r Spectral moment 13 from edge adj. matrix weighted by resonance integrals
463 ESpm14r Spectral moment 14 from edge adj. matrix weighted by resonance integrals
464 ESpm15r Spectral moment 15 from edge adj. matrix weighted by resonance integrals
465 BEHm1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
466 BEHm2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
467 BEHm3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
468 BEHm4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
469 BEHm5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
470 BEHm6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
471 BEHm7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
472 BEHm8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
473 BELm1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
474 BELm2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
475 BELm3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
476 BELm4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
477 BELm5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
478 BELm6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
479 BELm7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
480 BELm8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
481 BEHv1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
482 BEHv2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
483 BEHv3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
484 BEHv4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
485 BEHv5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
486 BEHv6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
487 BEHv7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
488 BEHv8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
489 BELv1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
490 BELv2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
491 BELv3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
492 BELv4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
493 BELv5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
494 BELv6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
495 BELv7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
496 BELv8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
497 BEHe1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
498 BEHe2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
499 BEHe3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
500 BEHe4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
501 BEHe5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
502 BEHe6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
503 BEHe7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
504 BEHe8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
505 BELe1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
506 BELe2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
507 BELe3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
508 BELe4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
509 BELe5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
510 BELe6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
511 BELe7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
512 BELe8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
513 BEHp1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
514 BEHp2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
515 BEHp3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
516 BEHp4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
517 BEHp5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
518 BEHp6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
519 BEHp7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
520 BEHp8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
521 BELp1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
522 BELp2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
523 BELp3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
524 BELp4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
525 BELp5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
526 BELp6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
527 BELp7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
528 BELp8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
529 GGI1 topological charge index of order 1
530 GGI2 topological charge index of order 2
531 GGI3 topological charge index of order 3
532 GGI4 topological charge index of order 4
533 GGI5 topological charge index of order 5
534 GGI6 topological charge index of order 6
535 GGI7 topological charge index of order 7
536 GGI8 topological charge index of order 8
537 GGI9 topological charge index of order 9
538 GGI10 topological charge index of order 10
539 JGI1 mean topological charge index of order1
540 JGI2 mean topological charge index of order2
541 JGI3 mean topological charge index of order3
542 JGI4 mean topological charge index of order4
543 JGI5 mean topological charge index of order5
544 JGI6 mean topological charge index of order6
545 JGI7 mean topological charge index of order7
546 JGI8 mean topological charge index of order8
547 JGI9 mean topological charge index of order9
548 JGI10 mean topological charge index of order10
549 JGT global topological charge index
550 LP1 Lovasz-Pelikan index (leading eigenvalue)
551 Eig1Z Leading eigenvalue from Z weighted distance matrix (Barysz matrix)
552 Eig1m Leading eigenvalue from mass weighted distance matrix
553 Eig1v Leading eigenvalue from van der Waals weighted distance matrix
554 Eig1e Leading eigenvalue from electronegativity weighted distance matrix
555 Eig1p Leading eigenvalue from polarizability weighted distance matrix
556 SEigZ Eigenvalue sum from Z weighted distance matrix (Barysz matrix)
557 SEigm Eigenvalue sum from mass weighted distance matrix
558 SEigv Eigenvalue sum from van der Waals weighted distance matrix
559 SEige Eigenvalue sum from electronegativity weighted distance matrix
560 SEigp Eigenvalue sum from polarizability weighted distance matrix
561 AEigZ Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix)
562 AEigm Absolute eigenvalue sum from mass weighted distance matrix
563 AEigv Absolute eigenvalue sum from van der Waals weighted distance matrix
564 AEige Absolute eigenvalue sum from electronegativity weighted distance matrix
565 AEigp Absolute eigenvalue sum from polarizability weighted distance matrix
566 VEA1 eigenvector coefficient sum from adjacency matrix
567 VEA2 average eigenvector coefficient sum from adjacency matrix
568 VRA1 Randic-type eigenvector-based index from adjacency matrix
569 VRA2 average Randic-type eigenvector-based index from adjacency matrix
570 VED1 eigenvector coefficient sum from distance matrix
571 VED2 average eigenvector coefficient sum from distance matrix
572 VRD1 Randic-type eigenvector-based index from distance matrix
573 VRD2 average Randic-type eigenvector-based index from distance matrix
574 VEZ1 eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
575 VEZ2 average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix)
576 VRZ1 Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
577 VRZ2 average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix)
578 VEm1 eigenvector coefficient sum from mass weighted distance matrix
579 VEm2 average eigenvector coefficient sum from mass weighted distance matrix
580 VRm1 Randic-type eigenvector-based index from mass weighted distance matrix
581 VRm2 average Randic-type eigenvector-based index from mass weighted distance matrix
582 VEv1 eigenvector coefficient sum from van der Waals weighted distance matrix
583 VEv2 average eigenvector coefficient sum from van der Waals weighted distance matrix
584 VRv1 Randic-type eigenvector-based index from van der Waals weighted distance matrix
585 VRv2 average Randic-type eigenvector-based index from van der Waals weighted distance matrix
586 VEe1 eigenvector coefficient sum from electronegativity weighted distance matrix
587 VEe2 average eigenvector coefficient sum from electronegativity weighted distance matrix
588 VRe1 Randic-type eigenvector-based index from electronegativity weighted distance matrix
589 VRe2 average Randic-type eigenvector-based index from electronegativity weighted distance matrix
590 VEp1 eigenvector coefficient sum from polarizability weighted distance matrix
591 VEp2 average eigenvector coefficient sum from polarizability weighted distance matrix
592 VRp1 Randic-type eigenvector-based index from polarizability weighted distance matrix
593 VRp2 average Randic-type eigenvector-based index from polarizability weighted distance matrix
594 DP01 molecular profile no. 01
595 DP02 molecular profile no. 02
596 DP03 molecular profile no. 03
597 DP04 molecular profile no. 04
598 DP05 molecular profile no. 05
599 DP06 molecular profile no. 06
600 DP07 molecular profile no. 07
601 DP08 molecular profile no. 08
602 DP09 molecular profile no. 09
603 DP10 molecular profile no. 10
604 DP11 molecular profile no. 11
605 DP12 molecular profile no. 12
606 DP13 molecular profile no. 13
607 DP14 molecular profile no. 14
608 DP15 molecular profile no. 15
609 DP16 molecular profile no. 16
610 DP17 molecular profile no. 17
611 DP18 molecular profile no. 18
612 DP19 molecular profile no. 19
613 DP20 molecular profile no. 20
614 SP01 shape profile no. 01
615 SP02 shape profile no. 02
616 SP03 shape profile no. 03
617 SP04 shape profile no. 04
618 SP05 shape profile no. 05
619 SP06 shape profile no. 06
620 SP07 shape profile no. 07
621 SP08 shape profile no. 08
622 SP09 shape profile no. 09
623 SP10 shape profile no. 10
624 SP11 shape profile no. 11
625 SP12 shape profile no. 12
626 SP13 shape profile no. 13
627 SP14 shape profile no. 14
628 SP15 shape profile no. 15
629 SP16 shape profile no. 16
630 SP17 shape profile no. 17
631 SP18 shape profile no. 18
632 SP19 shape profile no. 19
633 SP20 shape profile no. 20
634 SHP2 average shape profile index of order 2
635 W3D 3D-Wiener index
636 J3D 3D-Balaban index
637 H3D 3D-Harary index
638 AGDD average geometric distance degree
639 DDI D/D index
640 ADDD average distance/distance degree
641 G1 gravitational index G1
642 G2 gravitational index G2 (bond-restricted)
643 RGyr radius of gyration (mass weighted)
644 SPAN span R
645 SPAM average span R
646 MEcc molecular eccentricity
647 SPH spherosity
648 ASP asphericity
649 FDI folding degree index
650 PJI3 3D Petijean shape index
651 L/Bw length-to-breadth ratio by WHIM
652 SEig absolute eigenvalue sum on geometry matrix
653 HOMA Harmonic Oscillator Model of Aromaticity index
654 RCI Jug RC index
655 AROM aromaticity (trial)
656 HOMT HOMA total (trial)
657 DISPm d COMMA2 value / weighted by atomic masses
658 QXXm Qxx COMMA2 value / weighted by atomic masses
659 QYYm Qyy COMMA2 value / weighted by atomic masses
660 QZZm Qzz COMMA2 value / weighted by atomic masses
661 DISPv d COMMA2 value / weighted by atomic van der Waals volumes
662 QXXv Qxx COMMA2 value / weighted by atomic van der Waals volumes
663 QYYv Qyy COMMA2 value / weighted by atomic van der Waals volumes
664 QZZv Qzz COMMA2 value / weighted by atomic van der Waals volumes
665 DISPe d COMMA2 value / weighted by atomic Sanderson electronegativities
666 QXXe Qxx COMMA2 value / weighted by atomic Sanderson electronegativities
667 QYYe Qyy COMMA2 value / weighted by atomic Sanderson electronegativities
668 QZZe Qzz COMMA2 value / weighted by atomic Sanderson electronegativities
669 DISPp d COMMA2 value / weighted by atomic polarizabilities
670 QXXp Qxx COMMA2 value / weighted by atomic polarizabilities
671 QYYp Qyy COMMA2 value / weighted by atomic polarizabilities
672 QZZp Qzz COMMA2 value / weighted by atomic polarizabilities
673 G(N..N) sum of geometrical distances between N..N
674 G(N..O) sum of geometrical distances between N..O
675 G(N..S) sum of geometrical distances between N..S
676 G(N..P) sum of geometrical distances between N..P
677 G(N..F) sum of geometrical distances between N..F
678 G(N..Cl) sum of geometrical distances between N..Cl
679 G(N..Br) sum of geometrical distances between N..Br
680 G(N..I) sum of geometrical distances between N..I
681 G(O..O) sum of geometrical distances between O..O
682 G(O..S) sum of geometrical distances between O..S
683 G(O..P) sum of geometrical distances between O..P
684 G(O..F) sum of geometrical distances between O..F
685 G(O..Cl) sum of geometrical distances between O..Cl
686 G(O..Br) sum of geometrical distances between O..Br
687 G(O..I) sum of geometrical distances between O..I
688 G(S..S) sum of geometrical distances between S..S
689 G(S..P) sum of geometrical distances between S..P
690 G(S..F) sum of geometrical distances between S..F
691 G(S..Cl) sum of geometrical distances between S..Cl
692 G(S..Br) sum of geometrical distances between S..Br
693 G(S..I) sum of geometrical distances between S..I
694 G(P..P) sum of geometrical distances between P..P
695 G(P..F) sum of geometrical distances between P..F
696 G(P..Cl) sum of geometrical distances between P..Cl
697 G(P..Br) sum of geometrical distances between P..Br
698 G(P..I) sum of geometrical distances between P..I
699 G(F..F) sum of geometrical distances between F..F
700 G(F..Cl) sum of geometrical distances between F..Cl
701 G(F..Br) sum of geometrical distances between F..Br
702 G(F..I) sum of geometrical distances between F..I
703 G(Cl..Cl) sum of geometrical distances between Cl..Cl
704 G(Cl..Br) sum of geometrical distances between Cl..Br
705 G(Cl..I) sum of geometrical distances between Cl..I
706 G(Br..Br) sum of geometrical distances between Br..Br
707 G(Br..I) sum of geometrical distances between Br..I
708 G(I..I) sum of geometrical distances between I..I
709 RDF010u Radial Distribution Function - 1.0 / unweighted
710 RDF015u Radial Distribution Function - 1.5 / unweighted
711 RDF020u Radial Distribution Function - 2.0 / unweighted
712 RDF025u Radial Distribution Function - 2.5 / unweighted
713 RDF030u Radial Distribution Function - 3.0 / unweighted
714 RDF035u Radial Distribution Function - 3.5 / unweighted
715 RDF040u Radial Distribution Function - 4.0 / unweighted
716 RDF045u Radial Distribution Function - 4.5 / unweighted
717 RDF050u Radial Distribution Function - 5.0 / unweighted
718 RDF055u Radial Distribution Function - 5.5 / unweighted
719 RDF060u Radial Distribution Function - 6.0 / unweighted
720 RDF065u Radial Distribution Function - 6.5 / unweighted
721 RDF070u Radial Distribution Function - 7.0 / unweighted
722 RDF075u Radial Distribution Function - 7.5 / unweighted
723 RDF080u Radial Distribution Function - 8.0 / unweighted
724 RDF085u Radial Distribution Function - 8.5 / unweighted
725 RDF090u Radial Distribution Function - 9.0 / unweighted
726 RDF095u Radial Distribution Function - 9.5 / unweighted
727 RDF100u Radial Distribution Function - 10.0 / unweighted
728 RDF105u Radial Distribution Function - 10.5 / unweighted
729 RDF110u Radial Distribution Function - 11.0 / unweighted
730 RDF115u Radial Distribution Function - 11.5 / unweighted
731 RDF120u Radial Distribution Function - 12.0 / unweighted
732 RDF125u Radial Distribution Function - 12.5 / unweighted
733 RDF130u Radial Distribution Function - 13.0 / unweighted
734 RDF135u Radial Distribution Function - 13.5 / unweighted
735 RDF140u Radial Distribution Function - 14.0 / unweighted
736 RDF145u Radial Distribution Function - 14.5 / unweighted
737 RDF150u Radial Distribution Function - 15.0 / unweighted
738 RDF155u Radial Distribution Function - 15.5 / unweighted
739 RDF010m Radial Distribution Function - 1.0 / weighted by atomic masses
740 RDF015m Radial Distribution Function - 1.5 / weighted by atomic masses
741 RDF020m Radial Distribution Function - 2.0 / weighted by atomic masses
742 RDF025m Radial Distribution Function - 2.5 / weighted by atomic masses
743 RDF030m Radial Distribution Function - 3.0 / weighted by atomic masses
744 RDF035m Radial Distribution Function - 3.5 / weighted by atomic masses
745 RDF040m Radial Distribution Function - 4.0 / weighted by atomic masses
746 RDF045m Radial Distribution Function - 4.5 / weighted by atomic masses
747 RDF050m Radial Distribution Function - 5.0 / weighted by atomic masses
748 RDF055m Radial Distribution Function - 5.5 / weighted by atomic masses
749 RDF060m Radial Distribution Function - 6.0 / weighted by atomic masses
750 RDF065m Radial Distribution Function - 6.5 / weighted by atomic masses
751 RDF070m Radial Distribution Function - 7.0 / weighted by atomic masses
752 RDF075m Radial Distribution Function - 7.5 / weighted by atomic masses
753 RDF080m Radial Distribution Function - 8.0 / weighted by atomic masses
754 RDF085m Radial Distribution Function - 8.5 / weighted by atomic masses
755 RDF090m Radial Distribution Function - 9.0 / weighted by atomic masses
756 RDF095m Radial Distribution Function - 9.5 / weighted by atomic masses
757 RDF100m Radial Distribution Function - 10.0 / weighted by atomic masses
758 RDF105m Radial Distribution Function - 10.5 / weighted by atomic masses
759 RDF110m Radial Distribution Function - 11.0 / weighted by atomic masses
760 RDF115m Radial Distribution Function - 11.5 / weighted by atomic masses
761 RDF120m Radial Distribution Function - 12.0 / weighted by atomic masses
762 RDF125m Radial Distribution Function - 12.5 / weighted by atomic masses
763 RDF130m Radial Distribution Function - 13.0 / weighted by atomic masses
764 RDF135m Radial Distribution Function - 13.5 / weighted by atomic masses
765 RDF140m Radial Distribution Function - 14.0 / weighted by atomic masses
766 RDF145m Radial Distribution Function - 14.5 / weighted by atomic masses
767 RDF150m Radial Distribution Function - 15.0 / weighted by atomic masses
768 RDF155m Radial Distribution Function - 15.5 / weighted by atomic masses
769 RDF010v Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes
770 RDF015v Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes
771 RDF020v Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes
772 RDF025v Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes
773 RDF030v Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes
774 RDF035v Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes
775 RDF040v Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes
776 RDF045v Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes
777 RDF050v Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes
778 RDF055v Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes
779 RDF060v Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes
780 RDF065v Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes
781 RDF070v Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes
782 RDF075v Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes
783 RDF080v Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes
784 RDF085v Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes
785 RDF090v Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes
786 RDF095v Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes
787 RDF100v Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes
788 RDF105v Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes
789 RDF110v Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes
790 RDF115v Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes
791 RDF120v Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes
792 RDF125v Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes
793 RDF130v Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes
794 RDF135v Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes
795 RDF140v Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes
796 RDF145v Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes
797 RDF150v Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes
798 RDF155v Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes
799 RDF010e Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities
800 RDF015e Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities
801 RDF020e Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities
802 RDF025e Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities
803 RDF030e Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities
804 RDF035e Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities
805 RDF040e Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities
806 RDF045e Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities
807 RDF050e Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities
808 RDF055e Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities
809 RDF060e Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities
810 RDF065e Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities
811 RDF070e Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities
812 RDF075e Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities
813 RDF080e Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities
814 RDF085e Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities
815 RDF090e Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities
816 RDF095e Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities
817 RDF100e Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities
818 RDF105e Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities
819 RDF110e Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities
820 RDF115e Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities
821 RDF120e Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities
822 RDF125e Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities
823 RDF130e Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities
824 RDF135e Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities
825 RDF140e Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities
826 RDF145e Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities
827 RDF150e Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities
828 RDF155e Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities
829 RDF010p Radial Distribution Function - 1.0 / weighted by atomic polarizabilities
830 RDF015p Radial Distribution Function - 1.5 / weighted by atomic polarizabilities
831 RDF020p Radial Distribution Function - 2.0 / weighted by atomic polarizabilities
832 RDF025p Radial Distribution Function - 2.5 / weighted by atomic polarizabilities
833 RDF030p Radial Distribution Function - 3.0 / weighted by atomic polarizabilities
834 RDF035p Radial Distribution Function - 3.5 / weighted by atomic polarizabilities
835 RDF040p Radial Distribution Function - 4.0 / weighted by atomic polarizabilities
836 RDF045p Radial Distribution Function - 4.5 / weighted by atomic polarizabilities
837 RDF050p Radial Distribution Function - 5.0 / weighted by atomic polarizabilities
838 RDF055p Radial Distribution Function - 5.5 / weighted by atomic polarizabilities
839 RDF060p Radial Distribution Function - 6.0 / weighted by atomic polarizabilities
840 RDF065p Radial Distribution Function - 6.5 / weighted by atomic polarizabilities
841 RDF070p Radial Distribution Function - 7.0 / weighted by atomic polarizabilities
842 RDF075p Radial Distribution Function - 7.5 / weighted by atomic polarizabilities
843 RDF080p Radial Distribution Function - 8.0 / weighted by atomic polarizabilities
844 RDF085p Radial Distribution Function - 8.5 / weighted by atomic polarizabilities
845 RDF090p Radial Distribution Function - 9.0 / weighted by atomic polarizabilities
846 RDF095p Radial Distribution Function - 9.5 / weighted by atomic polarizabilities
847 RDF100p Radial Distribution Function - 10.0 / weighted by atomic polarizabilities
848 RDF105p Radial Distribution Function - 10.5 / weighted by atomic polarizabilities
849 RDF110p Radial Distribution Function - 11.0 / weighted by atomic polarizabilities
850 RDF115p Radial Distribution Function - 11.5 / weighted by atomic polarizabilities
851 RDF120p Radial Distribution Function - 12.0 / weighted by atomic polarizabilities
852 RDF125p Radial Distribution Function - 12.5 / weighted by atomic polarizabilities
853 RDF130p Radial Distribution Function - 13.0 / weighted by atomic polarizabilities
854 RDF135p Radial Distribution Function - 13.5 / weighted by atomic polarizabilities
855 RDF140p Radial Distribution Function - 14.0 / weighted by atomic polarizabilities
856 RDF145p Radial Distribution Function - 14.5 / weighted by atomic polarizabilities
857 RDF150p Radial Distribution Function - 15.0 / weighted by atomic polarizabilities
858 RDF155p Radial Distribution Function - 15.5 / weighted by atomic polarizabilities
859 Mor01u 3D-MoRSE - signal 01 / unweighted
860 Mor02u 3D-MoRSE - signal 02 / unweighted
861 Mor03u 3D-MoRSE - signal 03 / unweighted
862 Mor04u 3D-MoRSE - signal 04 / unweighted
863 Mor05u 3D-MoRSE - signal 05 / unweighted
864 Mor06u 3D-MoRSE - signal 06 / unweighted
865 Mor07u 3D-MoRSE - signal 07 / unweighted
866 Mor08u 3D-MoRSE - signal 08 / unweighted
867 Mor09u 3D-MoRSE - signal 09 / unweighted
868 Mor10u 3D-MoRSE - signal 10 / unweighted
869 Mor11u 3D-MoRSE - signal 11 / unweighted
870 Mor12u 3D-MoRSE - signal 12 / unweighted
871 Mor13u 3D-MoRSE - signal 13 / unweighted
872 Mor14u 3D-MoRSE - signal 14 / unweighted
873 Mor15u 3D-MoRSE - signal 15 / unweighted
874 Mor16u 3D-MoRSE - signal 16 / unweighted
875 Mor17u 3D-MoRSE - signal 17 / unweighted
876 Mor18u 3D-MoRSE - signal 18 / unweighted
877 Mor19u 3D-MoRSE - signal 19 / unweighted
878 Mor20u 3D-MoRSE - signal 20 / unweighted
879 Mor21u 3D-MoRSE - signal 21 / unweighted
880 Mor22u 3D-MoRSE - signal 22 / unweighted
881 Mor23u 3D-MoRSE - signal 23 / unweighted
882 Mor24u 3D-MoRSE - signal 24 / unweighted
883 Mor25u 3D-MoRSE - signal 25 / unweighted
884 Mor26u 3D-MoRSE - signal 26 / unweighted
885 Mor27u 3D-MoRSE - signal 27 / unweighted
886 Mor28u 3D-MoRSE - signal 28 / unweighted
887 Mor29u 3D-MoRSE - signal 29 / unweighted
888 Mor30u 3D-MoRSE - signal 30 / unweighted
889 Mor31u 3D-MoRSE - signal 31 / unweighted
890 Mor32u 3D-MoRSE - signal 32 / unweighted
891 Mor01m 3D-MoRSE - signal 01 / weighted by atomic masses
892 Mor02m 3D-MoRSE - signal 02 / weighted by atomic masses
893 Mor03m 3D-MoRSE - signal 03 / weighted by atomic masses
894 Mor04m 3D-MoRSE - signal 04 / weighted by atomic masses
895 Mor05m 3D-MoRSE - signal 05 / weighted by atomic masses
896 Mor06m 3D-MoRSE - signal 06 / weighted by atomic masses
897 Mor07m 3D-MoRSE - signal 07 / weighted by atomic masses
898 Mor08m 3D-MoRSE - signal 08 / weighted by atomic masses
899 Mor09m 3D-MoRSE - signal 09 / weighted by atomic masses
900 Mor10m 3D-MoRSE - signal 10 / weighted by atomic masses
901 Mor11m 3D-MoRSE - signal 11 / weighted by atomic masses
902 Mor12m 3D-MoRSE - signal 12 / weighted by atomic masses
903 Mor13m 3D-MoRSE - signal 13 / weighted by atomic masses
904 Mor14m 3D-MoRSE - signal 14 / weighted by atomic masses
905 Mor15m 3D-MoRSE - signal 15 / weighted by atomic masses
906 Mor16m 3D-MoRSE - signal 16 / weighted by atomic masses
907 Mor17m 3D-MoRSE - signal 17 / weighted by atomic masses
908 Mor18m 3D-MoRSE - signal 18 / weighted by atomic masses
909 Mor19m 3D-MoRSE - signal 19 / weighted by atomic masses
910 Mor20m 3D-MoRSE - signal 20 / weighted by atomic masses
911 Mor21m 3D-MoRSE - signal 21 / weighted by atomic masses
912 Mor22m 3D-MoRSE - signal 22 / weighted by atomic masses
913 Mor23m 3D-MoRSE - signal 23 / weighted by atomic masses
914 Mor24m 3D-MoRSE - signal 24 / weighted by atomic masses
915 Mor25m 3D-MoRSE - signal 25 / weighted by atomic masses
916 Mor26m 3D-MoRSE - signal 26 / weighted by atomic masses
917 Mor27m 3D-MoRSE - signal 27 / weighted by atomic masses
918 Mor28m 3D-MoRSE - signal 28 / weighted by atomic masses
919 Mor29m 3D-MoRSE - signal 29 / weighted by atomic masses
920 Mor30m 3D-MoRSE - signal 30 / weighted by atomic masses
921 Mor31m 3D-MoRSE - signal 31 / weighted by atomic masses
922 Mor32m 3D-MoRSE - signal 32 / weighted by atomic masses
923 Mor01v 3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes
924 Mor02v 3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes
925 Mor03v 3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes
926 Mor04v 3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes
927 Mor05v 3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes
928 Mor06v 3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes
929 Mor07v 3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes
930 Mor08v 3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes
931 Mor09v 3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes
932 Mor10v 3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes
933 Mor11v 3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes
934 Mor12v 3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes
935 Mor13v 3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes
936 Mor14v 3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes
937 Mor15v 3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes
938 Mor16v 3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes
939 Mor17v 3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes
940 Mor18v 3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes
941 Mor19v 3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes
942 Mor20v 3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes
943 Mor21v 3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes
944 Mor22v 3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes
945 Mor23v 3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes
946 Mor24v 3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes
947 Mor25v 3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes
948 Mor26v 3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes
949 Mor27v 3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes
950 Mor28v 3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes
951 Mor29v 3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes
952 Mor30v 3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes
953 Mor31v 3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes
954 Mor32v 3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes
955 Mor01e 3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities
956 Mor02e 3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities
957 Mor03e 3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities
958 Mor04e 3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities
959 Mor05e 3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities
960 Mor06e 3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities
961 Mor07e 3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities
962 Mor08e 3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities
963 Mor09e 3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities
964 Mor10e 3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities
965 Mor11e 3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities
966 Mor12e 3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities
967 Mor13e 3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities
968 Mor14e 3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities
969 Mor15e 3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities
970 Mor16e 3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities
971 Mor17e 3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities
972 Mor18e 3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities
973 Mor19e 3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities
974 Mor20e 3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities
975 Mor21e 3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities
976 Mor22e 3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities
977 Mor23e 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities
978 Mor24e 3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities
979 Mor25e 3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities
980 Mor26e 3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities
981 Mor27e 3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities
982 Mor28e 3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities
983 Mor29e 3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities
984 Mor30e 3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities
985 Mor31e 3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities
986 Mor32e 3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities
987 Mor01p 3D-MoRSE - signal 01 / weighted by atomic polarizabilities
988 Mor02p 3D-MoRSE - signal 02 / weighted by atomic polarizabilities
989 Mor03p 3D-MoRSE - signal 03 / weighted by atomic polarizabilities
990 Mor04p 3D-MoRSE - signal 04 / weighted by atomic polarizabilities
991 Mor05p 3D-MoRSE - signal 05 / weighted by atomic polarizabilities
992 Mor06p 3D-MoRSE - signal 06 / weighted by atomic polarizabilities
993 Mor07p 3D-MoRSE - signal 07 / weighted by atomic polarizabilities
994 Mor08p 3D-MoRSE - signal 08 / weighted by atomic polarizabilities
995 Mor09p 3D-MoRSE - signal 09 / weighted by atomic polarizabilities
996 Mor10p 3D-MoRSE - signal 10 / weighted by atomic polarizabilities
997 Mor11p 3D-MoRSE - signal 11 / weighted by atomic polarizabilities
998 Mor12p 3D-MoRSE - signal 12 / weighted by atomic polarizabilities
999 Mor13p 3D-MoRSE - signal 13 / weighted by atomic polarizabilities
1000 Mor14p 3D-MoRSE - signal 14 / weighted by atomic polarizabilities
1001 Mor15p 3D-MoRSE - signal 15 / weighted by atomic polarizabilities
1002 Mor16p 3D-MoRSE - signal 16 / weighted by atomic polarizabilities
1003 Mor17p 3D-MoRSE - signal 17 / weighted by atomic polarizabilities
1004 Mor18p 3D-MoRSE - signal 18 / weighted by atomic polarizabilities
1005 Mor19p 3D-MoRSE - signal 19 / weighted by atomic polarizabilities
1006 Mor20p 3D-MoRSE - signal 20 / weighted by atomic polarizabilities
1007 Mor21p 3D-MoRSE - signal 21 / weighted by atomic polarizabilities
1008 Mor22p 3D-MoRSE - signal 22 / weighted by atomic polarizabilities
1009 Mor23p 3D-MoRSE - signal 23 / weighted by atomic polarizabilities
1010 Mor24p 3D-MoRSE - signal 24 / weighted by atomic polarizabilities
1011 Mor25p 3D-MoRSE - signal 25 / weighted by atomic polarizabilities
1012 Mor26p 3D-MoRSE - signal 26 / weighted by atomic polarizabilities
1013 Mor27p 3D-MoRSE - signal 27 / weighted by atomic polarizabilities
1014 Mor28p 3D-MoRSE - signal 28 / weighted by atomic polarizabilities
1015 Mor29p 3D-MoRSE - signal 29 / weighted by atomic polarizabilities
1016 Mor30p 3D-MoRSE - signal 30 / weighted by atomic polarizabilities
1017 Mor31p 3D-MoRSE - signal 31 / weighted by atomic polarizabilities
1018 Mor32p 3D-MoRSE - signal 32 / weighted by atomic polarizabilities
1019 L1u 1st component size directional WHIM index / unweighted
1020 L2u 2nd component size directional WHIM index / unweighted
1021 L3u 3rd component size directional WHIM index / unweighted
1022 P1u 1st component shape directional WHIM index / unweighted
1023 P2u 2nd component shape directional WHIM index / unweighted
1024 G1u 1st component symmetry directional WHIM index / unweighted
1025 G2u 2st component symmetry directional WHIM index / unweighted
1026 G3u 3st component symmetry directional WHIM index / unweighted
1027 E1u 1st component accessibility directional WHIM index / unweighted
1028 E2u 2nd component accessibility directional WHIM index / unweighted
1029 E3u 3rd component accessibility directional WHIM index / unweighted
1030 L1m 1st component size directional WHIM index / weighted by atomic masses
1031 L2m 2nd component size directional WHIM index / weighted by atomic masses
1032 L3m 3rd component size directional WHIM index / weighted by atomic masses
1033 P1m 1st component shape directional WHIM index / weighted by atomic masses
1034 P2m 2nd component shape directional WHIM index / weighted by atomic masses
1035 G1m 1st component symmetry directional WHIM index / weighted by atomic masses
1036 G2m 2st component symmetry directional WHIM index / weighted by atomic masses
1037 G3m 3st component symmetry directional WHIM index / weighted by atomic masses
1038 E1m 1st component accessibility directional WHIM index / weighted by atomic masses
1039 E2m 2nd component accessibility directional WHIM index / weighted by atomic masses
1040 E3m 3rd component accessibility directional WHIM index / weighted by atomic masses
1041 L1v 1st component size directional WHIM index / weighted by atomic van der Waals volumes
1042 L2v 2nd component size directional WHIM index / weighted by atomic van der Waals volumes
1043 L3v 3rd component size directional WHIM index / weighted by atomic van der Waals volumes
1044 P1v 1st component shape directional WHIM index / weighted by atomic van der Waals volumes
1045 P2v 2nd component shape directional WHIM index / weighted by atomic van der Waals volumes
1046 G1v 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
1047 G2v 2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
1048 G3v 3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
1049 E1v 1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes
1050 E2v 2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
1051 E3v 3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
1052 L1e 1st component size directional WHIM index / weighted by atomic Sanderson electronegativities
1053 L2e 2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities
1054 L3e 3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities
1055 P1e 1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities
1056 P2e 2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities
1057 G1e 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
1058 G2e 2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
1059 G3e 3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
1060 E1e 1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
1061 E2e 2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
1062 E3e 3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
1063 L1p 1st component size directional WHIM index / weighted by atomic polarizabilities
1064 L2p 2nd component size directional WHIM index / weighted by atomic polarizabilities
1065 L3p 3rd component size directional WHIM index / weighted by atomic polarizabilities
1066 P1p 1st component shape directional WHIM index / weighted by atomic polarizabilities
1067 P2p 2nd component shape directional WHIM index / weighted by atomic polarizabilities
1068 G1p 1st component symmetry directional WHIM index / weighted by atomic polarizabilities
1069 G2p 2st component symmetry directional WHIM index / weighted by atomic polarizabilities
1070 G3p 3st component symmetry directional WHIM index / weighted by atomic polarizabilities
1071 E1p 1st component accessibility directional WHIM index / weighted by atomic polarizabilities
1072 E2p 2nd component accessibility directional WHIM index / weighted by atomic polarizabilities
1073 E3p 3rd component accessibility directional WHIM index / weighted by atomic polarizabilities
1074 L1s 1st component size directional WHIM index / weighted by atomic electrotopological states
1075 L2s 2nd component size directional WHIM index / weighted by atomic electrotopological states
1076 L3s 3rd component size directional WHIM index / weighted by atomic electrotopological states
1077 P1s 1st component shape directional WHIM index / weighted by atomic electrotopological states
1078 P2s 2nd component shape directional WHIM index / weighted by atomic electrotopological states
1079 G1s 1st component symmetry directional WHIM index / weighted by atomic electrotopological states
1080 G2s 2st component symmetry directional WHIM index / weighted by atomic electrotopological states
1081 G3s 3st component symmetry directional WHIM index / weighted by atomic electrotopological states
1082 E1s 1st component accessibility directional WHIM index / weighted by atomic electrotopological states
1083 E2s 2nd component accessibility directional WHIM index / weighted by atomic electrotopological states
1084 E3s 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states
1085 Tu T total size index / unweighted
1086 Tm T total size index / weighted by atomic masses
1087 Tv T total size index / weighted by atomic van der Waals volumes
1088 Te T total size index / weighted by atomic Sanderson electronegativities
1089 Tp T total size index / weighted by atomic polarizabilities
1090 Ts T total size index / weighted by atomic electrotopological states
1091 Au A total size index / unweighted
1092 Am A total size index / weighted by atomic masses
1093 Av A total size index / weighted by atomic van der Waals volumes
1094 Ae A total size index / weighted by atomic Sanderson electronegativities
1095 Ap A total size index / weighted by atomic polarizabilities
1096 As A total size index / weighted by atomic electrotopological states
1097 Gu G total symmetry index / unweighted
1098 Gm G total symmetry index / weighted by atomic masses
1099 Gs G total symmetry index / weighted by atomic electrotopological states
1100 Ku K global shape index / unweighted
1101 Km K global shape index / weighted by atomic masses
1102 Kv K global shape index / weighted by atomic van der Waals volumes
1103 Ke K global shape index / weighted by atomic Sanderson electronegativities
1104 Kp K global shape index / weighted by atomic polarizabilities
1105 Ks K global shape index / weighted by atomic electrotopological states
1106 Du D total accessibility index / unweighted
1107 Dm D total accessibility index / weighted by atomic masses
1108 Dv D total accessibility index / weighted by atomic van der Waals volumes
1109 De D total accessibility index / weighted by atomic Sanderson electronegativities
1110 Dp D total accessibility index / weighted by atomic polarizabilities
1111 Ds D total accessibility index / weighted by atomic electrotopological states
1112 Vu V total size index / unweighted
1113 Vm V total size index / weighted by atomic masses
1114 Vv V total size index / weighted by atomic van der Waals volumes
1115 Ve V total size index / weighted by atomic Sanderson electronegativities
1116 Vp V total size index / weighted by atomic polarizabilities
1117 Vs V total size index / weighted by atomic electrotopological states
1118 ITH total information content on the leverage equality
1119 ISH standardized information content on the leverage equality
1120 HIC mean information content on the leverage magnitude
1121 HGM geometric mean on the leverage magnitude
1122 H0u H autocorrelation of lag 0 / unweighted
1123 H1u H autocorrelation of lag 1 / unweighted
1124 H2u H autocorrelation of lag 2 / unweighted
1125 H3u H autocorrelation of lag 3 / unweighted
1126 H4u H autocorrelation of lag 4 / unweighted
1127 H5u H autocorrelation of lag 5 / unweighted
1128 H6u H autocorrelation of lag 6 / unweighted
1129 H7u H autocorrelation of lag 7 / unweighted
1130 H8u H autocorrelation of lag 8 / unweighted
1131 HTu H total index / unweighted
1132 HATS0u leverage-weighted autocorrelation of lag 0 / unweighted
1133 HATS1u leverage-weighted autocorrelation of lag 1 / unweighted
1134 HATS2u leverage-weighted autocorrelation of lag 2 / unweighted
1135 HATS3u leverage-weighted autocorrelation of lag 3 / unweighted
1136 HATS4u leverage-weighted autocorrelation of lag 4 / unweighted
1137 HATS5u leverage-weighted autocorrelation of lag 5 / unweighted
1138 HATS6u leverage-weighted autocorrelation of lag 6 / unweighted
1139 HATS7u leverage-weighted autocorrelation of lag 7 / unweighted
1140 HATS8u leverage-weighted autocorrelation of lag 8 / unweighted
1141 HATSu leverage-weighted total index / unweighted
1142 H0m H autocorrelation of lag 0 / weighted by atomic masses
1143 H1m H autocorrelation of lag 1 / weighted by atomic masses
1144 H2m H autocorrelation of lag 2 / weighted by atomic masses
1145 H3m H autocorrelation of lag 3 / weighted by atomic masses
1146 H4m H autocorrelation of lag 4 / weighted by atomic masses
1147 H5m H autocorrelation of lag 5 / weighted by atomic masses
1148 H6m H autocorrelation of lag 6 / weighted by atomic masses
1149 H7m H autocorrelation of lag 7 / weighted by atomic masses
1150 H8m H autocorrelation of lag 8 / weighted by atomic masses
1151 HTm H total index / weighted by atomic masses
1152 HATS0m leverage-weighted autocorrelation of lag 0 / weighted by atomic masses
1153 HATS1m leverage-weighted autocorrelation of lag 1 / weighted by atomic masses
1154 HATS2m leverage-weighted autocorrelation of lag 2 / weighted by atomic masses
1155 HATS3m leverage-weighted autocorrelation of lag 3 / weighted by atomic masses
1156 HATS4m leverage-weighted autocorrelation of lag 4 / weighted by atomic masses
1157 HATS5m leverage-weighted autocorrelation of lag 5 / weighted by atomic masses
1158 HATS6m leverage-weighted autocorrelation of lag 6 / weighted by atomic masses
1159 HATS7m leverage-weighted autocorrelation of lag 7 / weighted by atomic masses
1160 HATS8m leverage-weighted autocorrelation of lag 8 / weighted by atomic masses
1161 HATSm leverage-weighted total index / weighted by atomic masses
1162 H0v H autocorrelation of lag 0 / weighted by atomic van der Waals volumes
1163 H1v H autocorrelation of lag 1 / weighted by atomic van der Waals volumes
1164 H2v H autocorrelation of lag 2 / weighted by atomic van der Waals volumes
1165 H3v H autocorrelation of lag 3 / weighted by atomic van der Waals volumes
1166 H4v H autocorrelation of lag 4 / weighted by atomic van der Waals volumes
1167 H5v H autocorrelation of lag 5 / weighted by atomic van der Waals volumes
1168 H6v H autocorrelation of lag 6 / weighted by atomic van der Waals volumes
1169 H7v H autocorrelation of lag 7 / weighted by atomic van der Waals volumes
1170 H8v H autocorrelation of lag 8 / weighted by atomic van der Waals volumes
1171 HTv H total index / weighted by atomic van der Waals volumes
1172 HATS0v leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes
1173 HATS1v leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes
1174 HATS2v leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes
1175 HATS3v leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes
1176 HATS4v leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes
1177 HATS5v leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes
1178 HATS6v leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes
1179 HATS7v leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes
1180 HATS8v leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes
1181 HATSv leverage-weighted total index / weighted by atomic van der Waals volumes
1182 H0e H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
1183 H1e H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
1184 H2e H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
1185 H3e H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
1186 H4e H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
1187 H5e H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
1188 H6e H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
1189 H7e H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
1190 H8e H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
1191 HTe H total index / weighted by atomic Sanderson electronegativities
1192 HATS0e leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
1193 HATS1e leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
1194 HATS2e leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
1195 HATS3e leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
1196 HATS4e leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
1197 HATS5e leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
1198 HATS6e leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
1199 HATS7e leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
1200 HATS8e leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
1201 HATSe leverage-weighted total index / weighted by atomic Sanderson electronegativities
1202 H0p H autocorrelation of lag 0 / weighted by atomic polarizabilities
1203 H1p H autocorrelation of lag 1 / weighted by atomic polarizabilities
1204 H2p H autocorrelation of lag 2 / weighted by atomic polarizabilities
1205 H3p H autocorrelation of lag 3 / weighted by atomic polarizabilities
1206 H4p H autocorrelation of lag 4 / weighted by atomic polarizabilities
1207 H5p H autocorrelation of lag 5 / weighted by atomic polarizabilities
1208 H6p H autocorrelation of lag 6 / weighted by atomic polarizabilities
1209 H7p H autocorrelation of lag 7 / weighted by atomic polarizabilities
1210 H8p H autocorrelation of lag 8 / weighted by atomic polarizabilities
1211 HTp H total index / weighted by atomic polarizabilities
1212 HATS0p leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities
1213 HATS1p leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities
1214 HATS2p leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities
1215 HATS3p leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities
1216 HATS4p leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities
1217 HATS5p leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities
1218 HATS6p leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities
1219 HATS7p leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities
1220 HATS8p leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities
1221 HATSp leverage-weighted total index / weighted by atomic polarizabilities
1222 RCON Randic-type R matrix connectivity
1223 RARS R matrix average row sum
1224 REIG first eigenvalue of the R matrix
1225 R1u R autocorrelation of lag 1 / unweighted
1226 R2u R autocorrelation of lag 2 / unweighted
1227 R3u R autocorrelation of lag 3 / unweighted
1228 R4u R autocorrelation of lag 4 / unweighted
1229 R5u R autocorrelation of lag 5 / unweighted
1230 R6u R autocorrelation of lag 6 / unweighted
1231 R7u R autocorrelation of lag 7 / unweighted
1232 R8u R autocorrelation of lag 8 / unweighted
1233 RTu R total index / unweighted
1234 R1u+ R maximal autocorrelation of lag 1 / unweighted
1235 R2u+ R maximal autocorrelation of lag 2 / unweighted
1236 R3u+ R maximal autocorrelation of lag 3 / unweighted
1237 R4u+ R maximal autocorrelation of lag 4 / unweighted
1238 R5u+ R maximal autocorrelation of lag 5 / unweighted
1239 R6u+ R maximal autocorrelation of lag 6 / unweighted
1240 R7u+ R maximal autocorrelation of lag 7 / unweighted
1241 R8u+ R maximal autocorrelation of lag 8 / unweighted
1242 RTu+ R maximal index / unweighted
1243 R1m R autocorrelation of lag 1 / weighted by atomic masses
1244 R2m R autocorrelation of lag 2 / weighted by atomic masses
1245 R3m R autocorrelation of lag 3 / weighted by atomic masses
1246 R4m R autocorrelation of lag 4 / weighted by atomic masses
1247 R5m R autocorrelation of lag 5 / weighted by atomic masses
1248 R6m R autocorrelation of lag 6 / weighted by atomic masses
1249 R7m R autocorrelation of lag 7 / weighted by atomic masses
1250 R8m R autocorrelation of lag 8 / weighted by atomic masses
1251 RTm R total index / weighted by atomic masses
1252 R1m+ R maximal autocorrelation of lag 1 / weighted by atomic masses
1253 R2m+ R maximal autocorrelation of lag 2 / weighted by atomic masses
1254 R3m+ R maximal autocorrelation of lag 3 / weighted by atomic masses
1255 R4m+ R maximal autocorrelation of lag 4 / weighted by atomic masses
1256 R5m+ R maximal autocorrelation of lag 5 / weighted by atomic masses
1257 R6m+ R maximal autocorrelation of lag 6 / weighted by atomic masses
1258 R7m+ R maximal autocorrelation of lag 7 / weighted by atomic masses
1259 R8m+ R maximal autocorrelation of lag 8 / weighted by atomic masses
1260 RTm+ R maximal index / weighted by atomic masses
1261 R1v R autocorrelation of lag 1 / weighted by atomic van der Waals volumes
1262 R2v R autocorrelation of lag 2 / weighted by atomic van der Waals volumes
1263 R3v R autocorrelation of lag 3 / weighted by atomic van der Waals volumes
1264 R4v R autocorrelation of lag 4 / weighted by atomic van der Waals volumes
1265 R5v R autocorrelation of lag 5 / weighted by atomic van der Waals volumes
1266 R6v R autocorrelation of lag 6 / weighted by atomic van der Waals volumes
1267 R7v R autocorrelation of lag 7 / weighted by atomic van der Waals volumes
1268 R8v R autocorrelation of lag 8 / weighted by atomic van der Waals volumes
1269 RTv R total index / weighted by atomic van der Waals volumes
1270 R1v+ R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes
1271 R2v+ R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes
1272 R3v+ R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes
1273 R4v+ R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes
1274 R5v+ R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes
1275 R6v+ R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes
1276 R7v+ R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes
1277 R8v+ R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes
1278 RTv+ R maximal index / weighted by atomic van der Waals volumes
1279 R1e R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
1280 R2e R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
1281 R3e R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
1282 R4e R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
1283 R5e R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
1284 R6e R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
1285 R7e R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
1286 R8e R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
1287 RTe R total index / weighted by atomic Sanderson electronegativities
1288 R1e+ R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
1289 R2e+ R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
1290 R3e+ R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
1291 R4e+ R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
1292 R5e+ R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
1293 R6e+ R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
1294 R7e+ R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
1295 R8e+ R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
1296 RTe+ R maximal index / weighted by atomic Sanderson electronegativities
1297 R1p R autocorrelation of lag 1 / weighted by atomic polarizabilities
1298 R2p R autocorrelation of lag 2 / weighted by atomic polarizabilities
1299 R3p R autocorrelation of lag 3 / weighted by atomic polarizabilities
1300 R4p R autocorrelation of lag 4 / weighted by atomic polarizabilities
1301 R5p R autocorrelation of lag 5 / weighted by atomic polarizabilities
1302 R6p R autocorrelation of lag 6 / weighted by atomic polarizabilities
1303 R7p R autocorrelation of lag 7 / weighted by atomic polarizabilities
1304 R8p R autocorrelation of lag 8 / weighted by atomic polarizabilities
1305 RTp R total index / weighted by atomic polarizabilities
1306 R1p+ R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities
1307 R2p+ R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities
1308 R3p+ R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities
1309 R4p+ R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities
1310 R5p+ R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities
1311 R6p+ R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities
1312 R7p+ R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities
1313 R8p+ R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities
1314 RTp+ R maximal index / weighted by atomic polarizabilities
1315 nCp number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
1316 nCs number of total secondary C(sp3) Y = H or any heteroatom
1317 nCt number of total tertiary C(sp3) Y = H or any heteroatom
1318 nCq number of total quaternary C(sp3)
1319 nCrs number of ring secondary C(sp3) Y = H or any heteroatom
1320 nCrt number of ring tertiary C(sp3) Y = H or any heteroatom
1321 nCrq number of ring quaternary C(sp3)
1322 nCar number of aromatic C(sp2)
1323 nCbH number of unsubstituted benzene C(sp2)
1324 nCb– number of substituted benzene C(sp2) Y = carbon or any heteroatom
1325 nCconj number of non-aromatic conjugated C(sp2)
1326 nR=Cp number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
1327 nR=Cs number of aliphatic secondary C(sp2) Y = H or any heteroatom
1328 nR=Ct number of aliphatic tertiary C(sp2)
1329 n=C= number of allenes groups
1330 nR#CH/X number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.)
1331 nR#C– number of non-terminal C(sp) Y = C or any non-terminal heteroatom
1332 nROCN number of cyanates (aliphatic)
1333 nArOCN number of cyanates (aromatic)
1334 nRNCO number of isocyanates (aliphatic)
1335 nArNCO number of isocyanates (aromatic)
1336 nRSCN number of thiocyanates (aliphatic)
1337 nArSCN number of thiocyanates (aromatic)
1338 nRNCS number of isothiocyanates (aliphatic)
1339 nArNCS number of isothiocyanates (aromatic)
1340 nRCOOH number of carboxylic acids (aliphatic)
1341 nArCOOH number of carboxylic acids (aromatic)
1342 nRCOOR number of esters (aliphatic) Y = Ar or Al (not H)                                 Al = H or aliphatic group linked through C
1343 nArCOOR number of esters (aromatic) Y = Al or Ar
1344 nRCONH2 number of primary amides (aliphatic) Al = H or aliphatic group linked through C
1345 nArCONH2 number of primary amides (aromatic)
1346 nRCONHR number of secondary amides (aliphatic)   Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
1347 nArCONHR number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O)
1348 nRCONR2 number of tertiary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C
1349 nArCONR2 number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O)
1350 nROCON number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom
1351 nArOCON number of (thio-) carbamates (aromatic) Y1 = O or S Y2 = H or aliphatic or aromatic group linked through any atom Ar = aromatic group linked through any atom
1352 nRCOX number of acyl halogenides (aliphatic)
1353 nArCOX number of acyl halogenides (aromatic)
1354 nRCSOH number of thioacids (aliphatic)
1355 nArCSOH number of thioacids (aromatic)
1356 nRCSSH number of dithioacids (aliphatic)
1357 nArCSSH number of dithioacids (aromatic)
1358 nRCOSR number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
1359 nArCOSR number of thioesters (aromatic)
1360 nRCSSR number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C
1361 nArCSSR number of dithioesters (aromatic) Y = Ar or Al (not H)
1362 nRCHO number of aldehydes (aliphatic)
1363 nArCHO number of aldehydes (aromatic)
1364 nRCO number of ketones (aliphatic)
1365 nArCO number of ketones (aromatic) Y = Al or Ar
1366 nCONN number of urea (-thio) derivatives Y = O or S
1367 nC=O(OR)2 number of carbonate (-thio) derivatives Y = O or S
1368 nN=C-N< number of amidine derivatives Y = C or H
1369 nC(=N)N2 number of guanidine derivatives
1370 nRC=N number of imines (aliphatic) Y = H,C or N (two-connected) Al = H or aliphatic group linked through C
1371 nArC=N number of imines (aromatic) Y = H,C or N (two-connected)
1372 nRCNO number of oximes (aliphatic) Y = H, Ar or Al
1373 nArCNO number of oximes (aromatic) Y = H, Ar or Al
1374 nRNH2 number of primary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
1375 nArNH2 number of primary amines (aromatic)
1376 nRNHR number of secondary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
1377 nArNHR number of secondary amines (aromatic) Y = Ar or Al (not C = O)
1378 nRNR2 number of tertiary amines (aliphatic) Al = aliphatic group linked through C (not C = O)
1379 nArNR2 number of tertiary amines (aromatic) Y = Ar or Al (not C = O)
1380 nN-N number of N hydrazines Y = C or H
1381 nN=N number of N azo-derivatives Y = C or H
1382 nRCN number of nitriles (aliphatic)
1383 nArCN number of nitriles (aromatic)
1384 nN+ number of positive charged N
1385 nNq number of quaternary N
1386 nRNHO number of hydroxylamines (aliphatic) Y = H, Al or Ar
1387 nArNHO number of hydroxylamines (aromatic) Y = H, Al or Ar
1388 nRNNOx number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C
1389 nArNNOx number of N-nitroso groups (aromatic) Y = H, Al or Ar
1390 nRNO number of nitroso groups (aliphatic)
1391 nArNO number of nitroso groups (aromatic)
1392 nRNO2 number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon
1393 nArNO2 number of nitro groups (aromatic) Al = aromatic group linked through carbon
1394 nN(CO)2 number of imides (thio-) Y = H or C                 Y1 = O or S
1395 nC=N-N< number of hydrazones Y = C or H
1396 nROH number of hydroxyl groups Al = aliphatic group linked through any atom
1397 nArOH number of aromatic hydroxyls Ar = aromatic group linked through any atom
1398 nOHp number of primary alcohols
1399 nOHs number of secondary alcohols
1400 nOHt number of tertiary alcohols
1401 nROR number of ethers (aliphatic) Al = aliphatic group linked through C (not C = O, not C # N)
1402 nArOR number of ethers (aromatic) Y = Ar or Al (not C = O, not C # N)
1403 nROX number of hypohalogenides (aliphatic)
1404 nArOX number of hypohalogenides (aromatic)
1405 nO(C=O)2 number of anhydrides (thio-) Y = O or S
1406 nH2O number of water molecules
1407 nSH number of thiols
1408 nC=S number of thioketones
1409 nRSR number of sulfides
1410 nRSSR number of disulfides
1411 nSO number of sulfoxides
1412 nS(=O)2 number of sulfones
1413 nSOH number of sulfenic (thio-) acids Y = O or S
1414 nSOOH number of sulfinic (thio-/dithio-)acids Y = O or S
1415 nSO2OH number of sulfonic (thio-/dithio-) acids Y = O or S
1416 nSO3OH number of sulfuric (thio-/dithio-) acids Y = O or S
1417 nSO2 number of sulfites (thio-/ dithio-) Y = O or S
1418 nSO3 number of sulfonates (thio- / dithio-) Y = O or S
1419 nSO4 number of sulfates (thio- / dithio-) Y = O or S
1420 nSO2N number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-)
1421 nPO3 number of phosphites / thiophosphites Y = O or S
1422 nPO4 number of phosphates / thiophosphates Y = O or S
1423 nPR3 number of phosphanes Y = H, C, halogens
1424 nP(=O)O2R number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens
1425 nP(=O)R3/nPR5 number of phosphoranes / thiophosphoranes Y = O or S
1426 nCH2RX number of CH2RX
1427 nCHR2X number of CHR2X
1428 nCR3X number of CR3X
1429 nR=CHX number of R=CHX
1430 nR=CRX number of R=CRX
1431 nR#CX number of R#CX
1432 nCHRX2 number of CHRX2
1433 nCR2X2 number of CR2X2
1434 nR=CX2 number of R=CX2
1435 nCRX3 number of CRX3
1436 nArX number of X on aromatic ring
1437 nCXr number of X on ring C(sp3)
1438 nCXr= number of X on ring C(sp2)
1439 nCconjX number of X on exo-conjugated C
1440 nAziridines number of Aziridines
1441 nOxiranes number of Oxiranes
1442 nThiranes number of Thiranes
1443 nAzetidines number of Azetidines
1444 nOxetanes number of Oxetanes
1445 nThioethanes number of Thioethanes
1446 nBeta-Lactams number of Beta-Lactams
1447 nPyrrolidines number of Pyrrolidines
1448 nOxolanes number of Oxolanes
1449 nth-Thiophenes number of tetrahydro-Thiophenes
1450 nPyrroles number of Pyrroles
1451 nPyrazoles number of Pyrazoles
1452 nImidazoles number of Imidazoles
1453 nFuranes number of Furanes
1454 nThiophenes number of Thiophenes
1455 nOxazoles number of Oxazoles
1456 nIsoxazoles number of Isoxazoles
1457 nThiazoles number of Thiazoles
1458 nIsothiazoles number of Isothiazoles
1459 nTriazoles number of Triazoles
1460 nPyridines number of Pyridines
1461 nPyridazines number of Pyridazines
1462 nPyrimidines number of Pyrimidines
1463 nPyrazines number of Pyrazines
1464 n135-Triazines number of 135-Triazines
1465 n124-Triazines number of 124-Triazines
1466 nHDon number of donor atoms for H-bonds (N and O)
1467 nHAcc number of acceptor atoms for H-bonds (N, O, F)
1468 nHBonds number of intramolecular H-bonds Y1 = B, N, O, Al, P, S Y2 = N, O, F The geometric distance between H and Y2 must be in the range 1 - 2,7 A.
1469 C-001 CH3R / CH4
1470 C-002 CH2R2
1471 C-003 CHR3
1472 C-004 CR4
1473 C-005 CH3X
1474 C-006 CH2RX
1475 C-007 CH2X2
1476 C-008 CHR2X
1477 C-009 CHRX2
1478 C-010 CHX3
1479 C-011 CR3X
1480 C-012 CR2X2
1481 C-013 CRX3
1482 C-014 CX4
1483 C-015 =CH2
1484 C-016 =CHR
1485 C-017 =CR2
1486 C-018 =CHX
1487 C-019 =CRX
1488 C-020 =CX2
1489 C-021 #CH
1490 C-022 #CR / R=C=R
1491 C-023 #CX
1492 C-024 R--CH--R
1493 C-025 R--CR--R
1494 C-026 R--CX--R
1495 C-027 R--CH--X
1496 C-028 R--CR--X
1497 C-029 R--CX--X
1498 C-030 X--CH--X
1499 C-031 X--CR--X
1500 C-032 X--CX--X
1501 C-033 R--CH..X
1502 C-034 R--CR..X
1503 C-035 R--CX..X
1504 C-036 Al-CH=X
1505 C-037 Ar-CH=X
1506 C-038 Al-C(=X)-Al
1507 C-039 Ar-C(=X)-R
1508 C-040 R-C(=X)-X / R-C#X / X=C=X
1509 C-041 X-C(=X)-X
1510 C-042 X--CH..X
1511 C-043 X--CR..X
1512 C-044 X--CX..X
1513 U-045 undefined
1514 H-046 Ha attached to C0(sp3) no X attached to next C
1515 H-047 Ha attached to C1(sp3) / C0(sp2)
1516 H-048 Ha attached to C2(sp3) / C1(sp2) / C0(sp)
1517 H-049 Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)
1518 H-050 H attached to heteroatom
1519 H-051 H attached to alpha-Cb
1520 H-052 Ha attached to C0(sp3) with 1X attached to next C
1521 H-053 Ha attached to C0(sp3) with 2X attached to next C
1522 H-054 Ha attached to C0(sp3) with 3X attached to next C
1523 H-055 Ha attached to C0(sp3) with 4X attached to next C
1524 O-056 alcohol
1525 O-057 phenol / enol / carboxyl OH
1526 O-058 =O
1527 O-059 Al-O-Al
1528 O-060 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X
1529 O-061 O-- c
1530 O-062 O- (negatively charged)
1531 O-063 R-O-O-R
1532 Se-064 Any-Se-Any
1533 Se-065 =Se
1534 N-066 Al-NH2
1535 N-067 Al2-NH
1536 N-068 Al3-N
1537 N-069 Ar-NH2 / X-NH2
1538 N-070 Ar-NH-Al
1539 N-071 Ar-NAl2
1540 N-072 RCO-N< / >N-X=X
1541 N-073 Ar2NH / Ar3N / Ar2N-Al / R..N..Rd
1542 N-074 R#N / R=N-
1543 N-075 R--N--Re / R--N--X
1544 N-076 Ar-NO2 / R--N(--R)--Of / RO-NO
1545 N-077 Al-NO2
1546 N-078 Ar-N=X / X-N=X
1547 N-079 N+ (positively charged)
1548 U-080 undefined
1549 F-081 Fa attached to C1(sp3)
1550 F-082 Fa attached to C2(sp3)
1551 F-083 Fa attached to C3(sp3)
1552 F-084 Fa attached to C1(sp2)
1553 F-085 Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
1554 Cl-086 Cla attached to C1(sp3)
1555 Cl-087 Cla attached to C2(sp3)
1556 Cl-088 Cla attached to C3(sp3)
1557 Cl-089 Cla attached to C1(sp2)
1558 Cl-090 Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
1559 Br-091 Bra attached to C1(sp3)
1560 Br-092 Bra attached to C2(sp3)
1561 Br-093 Bra attached to C3(sp3)
1562 Br-094 Bra attached to C1(sp2)
1563 Br-095 Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
1564 I-096 Ia attached to C1(sp3)
1565 I-097 Ia attached to C2(sp3)
1566 I-098 Ia attached to C3(sp3)
1567 I-099 Ia attached to C1(sp2)
1568 I-100 Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X
1569 F-101 fluoride ion
1570 Cl-102 chloride ion
1571 Br-103 bromide ion
1572 I-104 iodide ion
1573 U-105 undefined
1574 S-106 R-SH
1575 S-107 R2S / RS-SR
1576 S-108 R=S
1577 S-109 R-SO-R
1578 S-110 R-SO2-R
1579 Si-111 >Si<
1580 B-112 >B- as in boranes
1581 U-113 undefined
1582 U-114 undefined
1583 P-115 P ylids
1584 P-116 R3-P=X
1585 P-117 X3-P=X (phosphate)
1586 P-118 PX3 (phosphite)
1587 P-119 PR3 (phosphine)
1588 P-120 C-P(X)2=X (phosphonate)
1589 qpmax maximum positive charge
1590 qnmax maximum negative charge
1591 Qpos total positive charge
1592 Qneg total negative charge
1593 Qtot total absolute charge (electronic charge index - ECI)
1594 Qmean mean absolute charge (charge polarization)
1595 Q2 total squared charge
1596 RPCG relative positive charge
1597 RNCG relative negative charge
1598 SPP submolecular polarity parameter
1599 TE1 topological electronic descriptor
1600 TE2 topological electronic descriptor (bond resctricted)
1601 PCWTe partial charge weighted topological electronic descriptor
1602 LDI local dipole index
1603 Ui unsaturation index
1604 Hy hydrophilic factor
1605 AMR molar refractivity
1606 TPSA(NO) topological polar surface area using N, O polar contributions
1607 TPSA(tot) topological polar surface area using N, O, S, P polar contributions
1608 MLogP Moriguchi octanol-water partition coefficient
1609 MLOGP2 Squared Moriguchi octanol-water partition coeff. (logP^2)
1610 ALOGP Ghose-Crippen octanol-water partition coeff. (logP)
1611 ALOGP2 Squared Ghose-Crippen octanol-water partition coeff. (logP^2)
1612 LAI Lipinski alert index
1613 GVWAI-80 Ghose-Viswanadhan-Wendoloski drug-like index at 80%
1614 GVWAI-50 Ghose-Viswanadhan-Wendoloski drug-like index at 50%
1615 Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
1616 Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
1617 Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
1618 Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
1619 Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
1620 Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
1621 Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
1622 Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
1623 Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
1624 Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
1625 Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
1626 Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
1627 Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
1628 Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
1629 BLTF96 Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l)
1630 BLTD48 Verhaar model of Daphnia base-line toxicity  for Daphnia (48h) from MLOGP (mmol/l)
1631 BLTA96 Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l)
1632 B01[C-C] presence/absence of C-C at topological distance 1
1633 B01[C-N] presence/absence of C-N at topological distance 1
1634 B01[C-O] presence/absence of C-O at topological distance 1
1635 B01[C-S] presence/absence of C-S at topological distance 1
1636 B01[C-P] presence/absence of C-P at topological distance 1
1637 B01[C-F] presence/absence of C-F at topological distance 1
1638 B01[C-Cl] presence/absence of C-Cl at topological distance 1
1639 B01[C-Br] presence/absence of C-Br at topological distance 1
1640 B01[C-I] presence/absence of C-I at topological distance 1
1641 B01[C-B] presence/absence of C-B at topological distance 1
1642 B01[C-Si] presence/absence of C-Si at topological distance 1
1643 B01[C-X] presence/absence of C-X at topological distance 1
1644 B01[N-N] presence/absence of N-N at topological distance 1
1645 B01[N-O] presence/absence of N-O at topological distance 1
1646 ......... ..........................................................
1647 B10[Si-X] presence/absence of Si-X at topological distance 10
1648 B10[X-X] presence/absence of X-X at topological distance 10
1649 F01[C-C] frequency of C-C at topological distance 1
1650 F01[C-N] frequency of C-N at topological distance 1
1651 F01[C-O] frequency of C-O at topological distance 1
1652 F01[C-S] frequency of C-S at topological distance 1
1653 F01[C-P] frequency of C-P at topological distance 1
1654 F01[C-F] frequency of C-F at topological distance 1
1655 F01[C-Cl] frequency of C-Cl at topological distance 1
1656 F01[C-Br] frequency of C-Br at topological distance 1
1657 F01[C-I] frequency of C-I at topological distance 1
1658 F01[C-B] frequency of C-B at topological distance 1
1659 F01[C-Si] frequency of C-Si at topological distance 1
1660 F01[C-X] frequency of C-X at topological distance 1
1661 F01[N-N] frequency of N-N at topological distance 1
1662 F01[N-O] frequency of N-O at topological distance 1
1663 ......... ..........................................................
1664 F10[Si-X] frequency of Si-X at topological distance 10
1665 F10[X-X] frequency of X-X at topological distance 10