-
2
-
-
0003896535
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-
Mannhold, R., Krogsgaard-Larsen, R. Timmerman, H., Eds.; VCH: Weinheim, Germany
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Kubinyi, H. QSAR: Hansen Analysis and Related Approaches; Mannhold, R., Krogsgaard-Larsen, R. Timmerman, H., Eds.; VCH: Weinheim, Germany, 1993.
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Kubinyi, H.1
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3
-
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0003558773
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QSAR: Rational Approaches to the Design of Bioactive Compounds
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Silipo, C., Victoria, A., Eds.; Timmerman, H., Eds.; Elsevier
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Silipo, C. QSAR: Rational Approaches to the Design of Bioactive Compounds; Silipo, C., Victoria, A., Eds.; Pharmacochemistry Library; Timmerman, H., Eds.; Elsevier: 1991; Vol. 16.
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Silipo, C.1
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4
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0001746237
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General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indexes. Solution of the Inverse Problem in QSAR/QSPR
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Gordeeva, E. V.; Molchanova, M. S.; Zefirov, N. S. General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indexes. Solution of the Inverse Problem in QSAR/QSPR. Tetrahedron Comput. Methodol. 1999, 3, 389-415.
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5
-
-
0013490610
-
Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices)
-
Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices), J. Chem. Inf. Comput. Sci. 1993, 33, 630-634.
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Skvortsova, M.I.1
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Zefirov, N.S.5
-
6
-
-
0007165176
-
Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.)
-
Zefirov, N. S.; Palyulin, V. A.; Radchenko, E. V. Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.). Dokl. Akad. Nauk. 1993, 316, 921-924 (Chem. Abstr. 115, 48463).
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7
-
-
0346397707
-
-
Zefirov, N. S.; Palyulin, V. A.; Radchenko, E. V. Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.). Dokl. Akad. Nauk. 1993, 316, 921-924 (Chem. Abstr. 115, 48463).
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Chem. Abstr.
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, pp. 48463
-
-
-
8
-
-
0000561235
-
Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.)
-
Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.). Dokl. Akad. Nauk. 1996, 346, 497-500 (Chem. Abstr. 125, 166953).
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Skvortsova, M.I.1
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Zefirov, N.S.5
-
9
-
-
0000561235
-
-
Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.). Dokl. Akad. Nauk. 1996, 346, 497-500 (Chem. Abstr. 125, 166953).
-
Chem. Abstr.
, vol.125
, pp. 166953
-
-
-
10
-
-
33644513275
-
Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.)
-
Skvortsova, M. I.; Slovokhotova, O. I.; Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.). Dokl. Akad. Nauk. 1997, 357, 72-74 (Chem. Abstr. 128, 216988).
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Skvortsova, M.I.1
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Zefirov, N.S.5
-
11
-
-
33644513275
-
-
Skvortsova, M. I.; Slovokhotova, O. I.; Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.). Dokl. Akad. Nauk. 1997, 357, 72-74 (Chem. Abstr. 128, 216988).
-
Chem. Abstr.
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, pp. 216988
-
-
-
12
-
-
0000098839
-
Topological Index and Thermodynamical Properties. 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with Topology of Graphs?
-
Hosoya, H.; Gotoh, M.; Murakami, M.; Ikeda, S. Topological Index and Thermodynamical Properties. 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with Topology of Graphs? J. Chem. Inf. Comput. Sci. 1999, 39, 192-196.
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Hosoya, H.1
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-
13
-
-
0347658633
-
-
See, however, excellent discussion for QSAR of boiling points of structurally extended set of saturated hydrocarbons in ref 11
-
See, however, excellent discussion for QSAR of boiling points of structurally extended set of saturated hydrocarbons in ref 11.
-
-
-
-
14
-
-
0041037845
-
On Topological Indices, Boiling Points, and Cycloalkanes
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Rücker, G.; Rücker, C. On Topological Indices, Boiling Points, and Cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
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Construction of High-Quality Structure-Property-Activity Regression: The Boiling Points of Sulfides
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33751392531
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Correlation between Chemical Structure and Normal Boiling Points of Acyclic Ethers, Peroxides, Acetals, and Their Sulfur Analogues
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Balaban, A. T.; Kier, L. B.; Joshi, N. Correlation between Chemical Structure and Normal Boiling Points of Acyclic Ethers, Peroxides, Acetals, and Their Sulfur Analogues. J. Chem. Inf. Comput. Sci. 1992, 32, 237-244.
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-
17
-
-
0347658631
-
-
note
-
12 is incorrect, and we have used the structure of 1-ethylpropyl methyl sulfide (entry 75, Table 2, ref 13). However the calculated values for connectivity indices are correct.
-
-
-
-
18
-
-
0001462084
-
Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.)
-
Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.). Dokl. Akad. Nauk. SSSR 1991, 316, 925-927 (Chem. Abstr. 115, 91390).
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Antipin, I.S.1
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Konovalov, A.I.4
Zefirov, N.S.5
-
19
-
-
0346397709
-
-
Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.). Dokl. Akad. Nauk. SSSR 1991, 316, 925-927 (Chem. Abstr. 115, 91390).
-
Chem. Abstr.
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-
-
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20
-
-
0011983418
-
Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.)
-
Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.). Dokl. Akad. Nauk. 1993, 331, 173-176(Chem. Abstr. 120, 133743).
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Antipin, I.S.1
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Zefirov, N.S.5
-
21
-
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0347027826
-
-
Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.). Dokl. Akad. Nauk. 1993, 331, 173-176(Chem. Abstr. 120, 133743).
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22
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0000247666
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On the Distance Matrix of Molecules Containing Heteroatoms
-
King, R. B., Ed.; Elsevier: Amsterdam
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23
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0000455350
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Chemical Graphs. 48. Topological Index J for Heteroatom-Containing Molecules Taking into Account Periodicities of Element Properties
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Balaban, A. T. Chemical Graphs. 48. Topological Index J for Heteroatom-Containing Molecules Taking into Account Periodicities of Element Properties. Math. Chem. (MATCH) 1986, 21, 115-122.
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24
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0000580290
-
Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure - Retention Relationship Models for Alkylphenols in Gas-Liquid Chromalography
-
Ivanciuc, O.; Ivanciuc, T.; Cabrol-Bass, D.; Balaban, A. T. Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure - Retention Relationship Models for Alkylphenols in Gas-Liquid Chromalography. J. Chem. Inf. Comput, Sci. 2000, 40, 732-743.
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Balaban, A.T.4
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25
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0000355451
-
Design of Topological Indices. Part 10. Parameters Bused on Electronegativity and Covulent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
-
Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of Topological Indices. Part 10. Parameters Bused on Electronegativity and Covulent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. J. Chem. Inf. Comput, Sci. 1998. 38, 395-401,
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26
-
-
0347027825
-
-
22-28 which calculates several hundreds of different descriptors
-
22-28 which calculates several hundreds of different descriptors,
-
-
-
-
27
-
-
0001759554
-
Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach
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Pivina, T. S.; Sukhachev, D. V.; Maslova, L. K.; Shlyapochnikov, V. A.; Zefirov, N. S. Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach. Dokl. Akad. Nauk. 1993, 330, 468-472 (Chem. Abstr. 120, 54070).
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Zefirov, N.S.5
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28
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0347658628
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Pivina, T. S.; Sukhachev, D. V.; Maslova, L. K.; Shlyapochnikov, V. A.; Zefirov, N. S. Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach. Dokl. Akad. Nauk. 1993, 330, 468-472 (Chem. Abstr. 120, 54070).
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29
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0001219129
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Study of Quantitative Structureimpact Sensitivity Relations for Organic Polynitrocompounds
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30
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0347027819
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Sukhachev, D. V.; Pivina, T. S.; Shlyapochnikov, V. A.; Petrov, E. A.; Palyulin, V. A.; Zefirov, N. S. Study of Quantitative Structureimpact Sensitivity Relations for Organic Polynitrocompounds. Dokl. Akad. Nauk. 1993, 328, 188-189 (Chem. Abstr. 118. 257697).
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31
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0001781959
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QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. I. Gas State
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Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. I. Gas State. Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1653-1656(Chem. Abstr. 124, 260218).
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0347658627
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33
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0001781960
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QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale
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Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale, Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1657-1660 (Chem. Abstr. 124, 260219).
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34
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0347027821
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-
Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale, Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1657-1660 (Chem. Abstr. 124, 260219).
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35
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0001781961
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QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv
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Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv. Akad, Nauk SSSR (Bull. Acad. Sci. USSR) 1995. 1661-1665 (Chem. Abstr. 124, 260220).
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Sukhachev, D.V.1
Pivina, T.S.2
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Zeman, S.5
-
36
-
-
0347027818
-
-
Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv. Akad, Nauk SSSR (Bull. Acad. Sci. USSR) 1995. 1661-1665 (Chem. Abstr. 124, 260220).
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-
-
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37
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-
0000742204
-
Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies
-
Petelin, D. E.; Palyulin, V. A.; Zefirov, N. S. Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies. Dokl. Akad. Nauk. 1992, 324, 1019-1022 (Chem. Abstr. 118, 38223).
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38
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0347027820
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-
Petelin, D. E.; Palyulin, V. A.; Zefirov, N. S. Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies. Dokl. Akad. Nauk. 1992, 324, 1019-1022 (Chem. Abstr. 118, 38223).
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39
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0001618410
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Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity
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Zefirov, N. S.; Petelin, D. E.; Palyulin, V. A.; McFarland, J. W. Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity. Dokl. Akad. Nauk. 1992, 327, 504-508 (Chem. Abstr. 118, 182798).
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40
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0345766678
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Zefirov, N. S.; Petelin, D. E.; Palyulin, V. A.; McFarland, J. W. Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity. Dokl. Akad. Nauk. 1992, 327, 504-508 (Chem. Abstr. 118, 182798).
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-
0346397706
-
-
note
-
12 M. Randić (personal communication) clarified that Table 1 is based, in fact, on n = 19 but not on 21 compounds, because two compounds, l und 20, were eliminated as outliers.
-
-
-
-
46
-
-
0345766667
-
-
note
-
One has to be careful in recalculating the generalized flexible connectivity indices using Table 4. ref 12. because the formulas of the entries 4, 9, 14, 15, 19. and 21 contain misprints.
-
-
-
-
48
-
-
0002522622
-
Irredundant Generation of Isomeric Molecular Structures with some Known Fragments
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Clarification of a meaning of connectivity indices sec ref 43; index range see ref 44
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We mean a general case; the number of extra variables depends on a number of atom types
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We mean a general case; the number of extra variables depends on a number of atom types.
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