MeltingPoint: Melting Point Data
In QSARdata: Quantitative Structure Activity Relationship (QSAR) Data Sets
Description
Usage
Format
References
Examples
Description
Karthikeyan et al (2005) presented data where they used chemical descriptors to model the melting point of compounds (i.e. transition from solid to liquid state). They assembled 4401 compounds: 4126 for model training and 275 compounds as a final validation set. They calculated 2D and 3D MOE chemical descriptors.
Usage
1
Format
The descriptors are contained in a data frame called MP_Descriptors and the melting points are in a numeric vector MP_Outcome. The original data set indicators are in a factor vector called MP_Data with levels "Test" and "Train"
References
Karthikeyan et al. General melting point prediction based on a diverse compound data set and artificial neural networks. Journal of chemical information and modeling (2005) vol. 45 (3) pp. 581-90
Examples
1
2
Example output
diameter petitjean petitjeanSC radius VDistEq VDistMa weinerPath weinerPol
1 5 0.4000000 0.6666667 3 2.037476 6.011166 82 9
2 9 0.4444444 0.8000000 5 2.954872 8.805204 1046 40
3 10 0.5000000 1.0000000 5 3.083532 8.211762 742 24
4 7 0.4285714 0.7500000 4 2.616827 7.313269 288 20
5 7 0.4285714 0.7500000 4 2.609669 6.833154 203 13
6 7 0.4285714 0.7500000 4 2.575820 7.324709 284 21
a_aro a_count a_IC a_ICM a_nH b_1rotN b_1rotR b_ar b_count b_double
1 6 15 19.09358 1.272906 6 0 0.00000000 6 16 1
2 11 31 63.52223 2.049104 8 4 0.12121212 11 33 1
3 12 35 44.03804 1.258230 16 6 0.16666667 12 36 2
4 10 20 32.95462 1.647731 6 1 0.04761905 11 21 0
5 6 22 29.66893 1.348588 10 3 0.13043478 6 23 1
6 6 26 34.17233 1.314320 12 4 0.14814815 6 27 2
b_rotN b_rotR b_single b_triple chi0v chi0v_C chi1v chi1v_C
1 0 0.00000000 9 0 4.924756 4.516508 2.988581 2.784457
2 4 0.12121212 20 1 12.034564 7.386751 6.689030 3.937393
3 7 0.19444445 22 0 10.874456 10.057960 6.172321 5.355824
4 1 0.04761905 10 0 7.045209 5.464102 3.992128 2.943376
5 3 0.13043478 16 0 6.910355 6.093858 4.021778 3.377827
6 4 0.14814815 19 0 8.280599 7.464102 4.625898 3.809401
reactive Weight a_heavy a_nBr a_nC a_nCl a_nF a_nI a_nN a_nO a_nP a_nS
1 0 118.135 9 0 8 0 0 0 0 1 0 0
2 0 340.692 23 0 14 1 3 0 4 1 0 0
3 0 252.313 19 0 17 0 0 0 0 2 0 0
4 0 197.159 14 0 10 0 3 0 1 0 0 0
5 1 162.188 12 0 10 0 0 0 0 2 0 0
6 0 188.226 14 0 12 0 0 0 0 2 0 0
b_heavy chi0 chi0_C chi1 chi1_C FCharge VAdjEq VAdjMa
1 10 6.267585 5.267585 4.377010 3.799660 0 0.8063495 4.321928
2 25 16.775656 8.654336 10.824718 5.329917 0 0.4513730 5.643856
3 20 13.501789 11.794683 9.292025 7.599320 0 0.5023343 5.321928
4 15 10.181798 6.474691 6.571498 4.163250 0 0.6174483 4.906890
5 13 8.552042 6.844935 5.770857 4.377010 0 0.6812909 4.700440
6 15 10.129392 8.422285 6.736382 5.043677 0 0.6174483 4.906890
zagreb balabanJ PEOE_PC. PEOE_PC..1 PEOE_RPC. PEOE_RPC..1 PEOE_VSA.0
1 48 1.991751 0.5521576 -0.5521576 0.3037563 0.5282929 19.44062
2 126 1.891073 1.9840280 -1.9840280 0.2199066 0.1419094 10.99367
3 90 1.837057 1.2819585 -1.2819585 0.2261140 0.2457072 44.43828
4 74 1.977980 1.0108126 -1.0108126 0.4295813 0.2476761 18.95445
5 62 1.824480 0.8627800 -0.8627800 0.3009008 0.3558484 48.77592
6 72 2.042670 0.9616566 -0.9616566 0.3017005 0.3275385 44.26774
PEOE_VSA.1 PEOE_VSA.2 PEOE_VSA.3 PEOE_VSA.4 PEOE_VSA.5 PEOE_VSA.6
1 17.06154 0.000000 8.458519 0 0.0000 0.000000
2 39.56959 30.187557 28.268095 0 0.0000 9.045502
3 59.71540 0.000000 0.000000 0 14.7085 0.000000
4 25.59232 6.699551 0.000000 0 0.0000 9.045502
5 26.23186 0.000000 0.000000 0 14.7085 0.000000
6 34.12309 0.000000 0.000000 0 14.7085 0.000000
PEOE_VSA.0.1 PEOE_VSA.1.1 PEOE_VSA.2.1 PEOE_VSA.3.1 PEOE_VSA.4.1 PEOE_VSA.5.1
1 2.208540 49.01962 0 0.00000 0 13.566921
2 26.718348 54.09175 0 62.88943 0 13.030231
3 16.671984 122.54904 0 0.00000 0 13.566921
4 14.463444 49.01962 0 35.72591 0 5.682576
5 4.417079 49.01962 0 0.00000 0 13.566921
6 16.671984 67.76730 0 0.00000 0 13.566921
PEOE_VSA.6.1 PEOE_VSA_FHYD PEOE_VSA_FNEG PEOE_VSA_FPNEG PEOE_VSA_FPOL
1 0.000000 0.8763899 0.5903569 0.12361010 0.12361010
2 0.000000 0.9196645 0.5703533 0.04741814 0.08033551
3 2.503756 0.8877303 0.5664399 0.05861918 0.11226971
4 0.000000 0.9108380 0.6350007 0.03440162 0.08916199
5 2.503756 0.8066922 0.4365392 0.10093147 0.19330782
6 2.503756 0.8410243 0.5191381 0.08300572 0.15897572
PEOE_VSA_FPOS PEOE_VSA_FPPOS PEOE_VSA_HYD PEOE_VSA_NEG PEOE_VSA_PNEG
1 0.4096431 0.00000000 96.18884 64.79507 13.566921
2 0.4296467 0.03291737 252.71844 156.72977 13.030231
3 0.4335601 0.05365052 243.37471 155.29170 16.070677
4 0.3649994 0.05476037 150.45529 104.89154 5.682576
5 0.5634608 0.09237634 128.44447 69.50737 16.070677
6 0.4808619 0.07597001 162.83011 100.50996 16.070677
PEOE_VSA_POL PEOE_VSA_POS PEOE_VSA_PPOS PC. PC..1 Q_PC. Q_PC..1 Q_RPC.
1 13.56692 44.96069 0.000000 0.551 -0.551 0.551 -0.551 0.3049002
2 22.07573 118.06441 9.045502 1.984 -1.984 1.984 -1.984 0.2197581
3 30.77918 118.86218 14.708499 1.282 -1.282 1.282 -1.282 0.2262090
4 14.72808 60.29182 9.045502 1.010 -1.009 1.010 -1.009 0.4297030
5 30.77918 89.71628 14.708499 0.863 -0.862 0.863 -0.862 0.3012746
6 30.77918 93.09933 14.708499 0.963 -0.961 0.963 -0.961 0.3011423
Q_RPC..1 Q_VSA_FHYD Q_VSA_FNEG Q_VSA_FPNEG Q_VSA_FPOL Q_VSA_FPOS Q_VSA_FPPOS
1 0.5299455 0.8763899 0.5903569 0.12361010 0.12361010 0.4096431 0.00000000
2 0.1421371 0.9196645 0.5703533 0.04741814 0.08033551 0.4296467 0.03291737
3 0.2457098 0.8877303 0.5664399 0.05861918 0.11226971 0.4335601 0.05365052
4 0.2477701 0.9108380 0.6350007 0.03440162 0.08916199 0.3649994 0.05476037
5 0.3561485 0.8066922 0.4365392 0.10093147 0.19330782 0.5634608 0.09237634
6 0.3277835 0.8410243 0.5191381 0.08300572 0.15897572 0.4808619 0.07597001
Q_VSA_HYD Q_VSA_NEG Q_VSA_PNEG Q_VSA_POL Q_VSA_POS Q_VSA_PPOS RPC.
1 96.18884 64.79507 13.566921 13.56692 44.96069 0.000000 0.3049002
2 252.71844 156.72977 13.030231 22.07573 118.06441 9.045502 0.2197581
3 243.37471 155.29170 16.070677 30.77918 118.86218 14.708499 0.2262090
4 150.45529 104.89154 5.682576 14.72808 60.29182 9.045502 0.4297030
5 128.44447 69.50737 16.070677 30.77918 89.71628 14.708499 0.3012746
6 162.83011 100.50996 16.070677 30.77918 93.09933 14.708499 0.3011423
RPC..1 Kier1 Kier2 Kier3 KierA1 KierA2 KierA3 KierFlex
1 0.5299455 5.760000 2.000000 0.7977839 3.792603 1.237353 0.4640119 0.5214207
2 0.1421371 17.811199 6.718837 3.3833141 13.498437 5.022868 2.5031736 2.9478636
3 0.2457098 15.390000 8.323200 5.1199999 10.641760 5.625697 3.3992798 3.1509113
4 0.2477701 10.515555 3.867768 2.3431952 7.316538 2.607625 1.5418365 1.3627703
5 0.3561485 8.591716 3.395062 1.7013233 6.358567 2.436107 1.1912398 1.2908459
6 0.3277835 10.515555 4.244898 1.8834721 7.649768 3.004515 1.3052555 1.6417031
apol bpol mr a_acc a_acid a_base a_don a_hyd vsa_acc
1 18.88276 7.517242 3.557232 1 0 0 0 7 13.566921
2 39.02734 15.350656 7.729887 2 0 0 2 15 27.163528
3 42.19269 20.365313 7.799344 1 0 0 0 16 13.566921
4 24.37176 11.488242 4.729193 1 0 0 0 12 5.682576
5 25.87193 13.806070 4.651153 1 0 0 0 9 13.566921
6 30.72552 15.992484 5.533352 1 0 0 0 11 13.566921
vsa_acid vsa_base vsa_don vsa_hyd vsa_other vsa_pol SlogP SlogP_VSA0
1 0 0 0.00000 83.45955 8.458519 0 1.425370 0.00000
2 0 0 27.16353 171.24074 35.102367 0 3.637884 43.89708
3 0 0 0.00000 231.98598 17.212255 0 3.485670 0.00000
4 0 0 0.00000 148.53047 6.699551 0 3.565100 0.00000
5 0 0 0.00000 121.32652 17.212255 0 1.942370 0.00000
6 0 0 0.00000 152.94351 17.212255 0 2.360100 0.00000
SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7
1 5.687611 0.00000 0.0000 30.233366 18.868406 0.000000 70.57274
2 16.663008 16.66301 47.6611 9.127897 8.000175 12.170312 74.07334
3 7.745464 34.86210 0.0000 6.371150 57.437847 0.000000 176.43184
4 16.785530 0.00000 0.0000 2.756747 0.000000 7.759516 110.57621
5 7.745464 34.86210 0.0000 6.371150 18.868406 0.000000 70.57274
6 7.745464 34.86210 0.0000 6.371150 38.569443 4.410796 70.57274
SlogP_VSA8 SlogP_VSA9 SMR SMR_VSA0 SMR_VSA1 SMR_VSA2 SMR_VSA3
1 0.000000 0.00000 3.44765 23.86222 0.00000 0.000000 6.371150
2 0.000000 88.84358 7.47961 0.00000 103.60259 24.422523 42.955215
3 17.643185 0.00000 7.65810 34.86210 0.00000 0.000000 9.556724
4 0.000000 44.88034 4.68620 0.00000 61.66587 7.759516 2.756747
5 6.468649 33.32601 4.47640 34.86210 0.00000 0.000000 12.839799
6 17.643185 33.32601 5.48500 34.86210 0.00000 0.000000 13.967521
SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 TPSA density vdw_area vdw_vol
1 0.000000 89.44114 5.687611 0.00000 17.07 0.7159218 109.7558 165.0111
2 36.397793 70.57274 0.000000 39.14864 87.72 0.9428282 274.7942 361.3511
3 0.000000 195.30025 25.388649 35.38387 26.30 0.6783916 274.1539 371.9282
4 5.145929 105.43027 0.000000 0.00000 12.89 0.8736702 165.1834 225.6675
5 0.000000 89.44114 7.745464 33.32601 26.30 0.7223419 159.2236 224.5308
6 0.000000 70.57274 25.388649 68.70988 26.30 0.7036816 193.6093 267.4875
logP.o.w. AM1_dipole AM1_E AM1_Eele AM1_HF AM1_HOMO AM1_IP
1 1.53900 3.008759 -61.79096 -262.1307 34.34016 -9.778690 9.778690
2 3.22276 6.503430 -211.47655 -1294.2518 -38.42071 -9.313209 9.313209
3 4.28500 1.922582 -131.68051 -861.0477 -21.47216 -9.477060 9.477060
4 2.82776 5.382676 -131.19130 -594.2864 -104.17430 -9.554600 9.554600
5 2.00000 1.700431 -89.20941 -448.6210 -23.96839 -9.391570 9.391570
6 2.68500 2.155058 -101.54770 -558.4805 -41.60040 -9.226850 9.226850
AM1_LUMO E E_ang E_ele E_nb E_oop E_sol
1 -0.38433 32.12783 18.6539970 0.1010881 14.23610 0.000018300 -2.0459037
2 -0.47703 41.25503 10.4935860 -1.3694400 27.96005 0.013658823 -6.7040586
3 -0.04035 53.64088 4.3658018 0.3360074 37.15585 0.089875452 -3.0116112
4 -1.10334 34.55741 0.8789045 3.6402795 29.92819 0.007670505 -1.6035827
5 0.37240 24.83055 7.3765960 -2.4037392 15.47265 0.001794678 -0.5939874
6 -0.69450 37.14214 18.0103530 -0.4648775 21.22563 0.012559767 -0.9639226
E_stb E_str E_strain E_tor E_vdw MNDO_dipole MNDO_E
1 -3.05020790 2.589741 0.00868984 -0.3018180 14.13501 2.889006 -61.93048
2 -0.01950385 4.455532 0.47094950 -1.6482971 29.32949 6.707296 -210.07507
3 0.30334929 3.089937 0.18448219 8.6360712 36.81984 2.136326 -131.95346
4 0.09201750 3.065612 0.24413507 0.5850139 26.28791 5.992572 -130.46506
5 -0.61217117 1.800588 0.49788380 0.7910932 17.87639 1.665363 -89.47784
6 -0.93294942 2.124843 0.07912137 -3.2982965 21.69050 2.457791 -101.81185
MNDO_Eele MNDO_HF MNDO_HOMO MNDO_IP MNDO_LUMO dipole pmi
1 -261.9566 13.33594 -9.64952 9.64952 -0.44925 0.5548568 465.9253
2 -1280.2761 -73.31973 -9.66534 9.66534 -0.88665 0.3312842 3913.7197
3 -854.6345 -20.47730 -9.35412 9.35412 -0.16594 0.1583813 2827.0093
4 -592.1270 -104.33779 -9.48870 9.48870 -1.26582 0.6499221 1528.7289
5 -445.9167 -40.23981 -9.37723 9.37723 0.10964 0.2124061 1042.4988
6 -554.6165 -46.62020 -9.14636 9.14636 -0.74189 0.1321173 1509.6597
rgyr PM3_dipole PM3_E PM3_Eele PM3_HF PM3_HOMO PM3_IP
1 1.985953 2.722717 -57.76601 -255.4972 21.30443 -9.84124 9.84124
2 3.389330 6.320718 -189.06262 -1253.5502 -65.29955 -9.35172 9.35172
3 3.347294 1.911006 -123.45357 -846.6642 -19.76307 -9.59608 9.59608
4 2.784562 5.203625 -119.71445 -569.7617 -109.90796 -9.68175 9.68175
5 2.535295 1.759848 -83.47468 -438.9526 -32.22619 -9.51367 9.51367
6 2.832042 2.046720 -95.11963 -548.0837 -45.92011 -9.31293 9.31293
PM3_LUMO ASA ASA. ASA..1 ASA_H ASA_P CASA. CASA..1
1 -0.44209 292.8070 173.2664 119.5407 254.9976 37.80948 95.46976 65.86691
2 -0.76930 490.8612 209.6147 281.2466 461.8875 28.97378 415.87558 557.99310
3 -0.14751 500.9394 319.4685 181.4708 477.5419 23.39742 409.55869 232.64558
4 -1.24756 354.6434 146.7366 202.0402 338.7949 15.84847 148.20399 203.85851
5 0.24090 371.5790 256.3645 115.2144 332.9627 38.61628 221.24257 99.31485
6 -0.76434 398.2843 265.5095 132.7748 362.9492 35.33516 255.68567 127.59656
DASA DCASA FASA. FASA..1 FASA_H FASA_P FCASA.
1 53.72567 29.60284 0.5917425 0.4082575 0.8708724 0.12912764 0.3260501
2 71.63183 142.11754 0.4270346 0.5729654 0.9409736 0.05902643 0.8472365
3 137.99774 176.91310 0.6377389 0.3622610 0.9532929 0.04670709 0.8175814
4 55.30351 55.65451 0.4137583 0.5696995 0.9553115 0.04468847 0.4178959
5 141.15007 121.92773 0.6899328 0.3100672 0.8960752 0.10392484 0.5954120
6 132.73474 128.08911 0.6666332 0.3333668 0.9112816 0.08871842 0.6419677
FCASA..1 VSA dens glob std_dim1 std_dim2 std_dim3 vol
1 0.2249499 138.1370 0.9589853 0.03103191 1.853123 1.382682 0.3264439 123.1875
2 1.1367635 296.3020 1.2962539 0.25844708 2.394159 1.966377 1.2171353 262.8281
3 0.4644186 296.5443 0.9463216 0.16213861 3.164745 1.552043 1.2743303 266.6250
4 0.5748268 187.4380 1.1952425 0.01857262 2.524826 1.446899 0.3440869 164.9531
5 0.2672779 193.4280 0.9782332 0.08815648 2.550457 1.430062 0.7572601 165.7969
6 0.3203655 218.6728 0.9741601 0.04273635 2.843004 1.581263 0.5877276 193.2188
QSARdata documentation built on May 2, 2019, 8:34 a.m.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Description Usage Format References Examples
Description
Karthikeyan et al (2005) presented data where they used chemical descriptors to model the melting point of compounds (i.e. transition from solid to liquid state). They assembled 4401 compounds: 4126 for model training and 275 compounds as a final validation set. They calculated 2D and 3D MOE chemical descriptors.
Usage
1 |
Format
The descriptors are contained in a data frame called MP_Descriptors and the melting points are in a numeric vector MP_Outcome. The original data set indicators are in a factor vector called MP_Data with levels "Test" and "Train"
References
Karthikeyan et al. General melting point prediction based on a diverse compound data set and artificial neural networks. Journal of chemical information and modeling (2005) vol. 45 (3) pp. 581-90
Examples
1 2 |
Example output
diameter petitjean petitjeanSC radius VDistEq VDistMa weinerPath weinerPol
1 5 0.4000000 0.6666667 3 2.037476 6.011166 82 9
2 9 0.4444444 0.8000000 5 2.954872 8.805204 1046 40
3 10 0.5000000 1.0000000 5 3.083532 8.211762 742 24
4 7 0.4285714 0.7500000 4 2.616827 7.313269 288 20
5 7 0.4285714 0.7500000 4 2.609669 6.833154 203 13
6 7 0.4285714 0.7500000 4 2.575820 7.324709 284 21
a_aro a_count a_IC a_ICM a_nH b_1rotN b_1rotR b_ar b_count b_double
1 6 15 19.09358 1.272906 6 0 0.00000000 6 16 1
2 11 31 63.52223 2.049104 8 4 0.12121212 11 33 1
3 12 35 44.03804 1.258230 16 6 0.16666667 12 36 2
4 10 20 32.95462 1.647731 6 1 0.04761905 11 21 0
5 6 22 29.66893 1.348588 10 3 0.13043478 6 23 1
6 6 26 34.17233 1.314320 12 4 0.14814815 6 27 2
b_rotN b_rotR b_single b_triple chi0v chi0v_C chi1v chi1v_C
1 0 0.00000000 9 0 4.924756 4.516508 2.988581 2.784457
2 4 0.12121212 20 1 12.034564 7.386751 6.689030 3.937393
3 7 0.19444445 22 0 10.874456 10.057960 6.172321 5.355824
4 1 0.04761905 10 0 7.045209 5.464102 3.992128 2.943376
5 3 0.13043478 16 0 6.910355 6.093858 4.021778 3.377827
6 4 0.14814815 19 0 8.280599 7.464102 4.625898 3.809401
reactive Weight a_heavy a_nBr a_nC a_nCl a_nF a_nI a_nN a_nO a_nP a_nS
1 0 118.135 9 0 8 0 0 0 0 1 0 0
2 0 340.692 23 0 14 1 3 0 4 1 0 0
3 0 252.313 19 0 17 0 0 0 0 2 0 0
4 0 197.159 14 0 10 0 3 0 1 0 0 0
5 1 162.188 12 0 10 0 0 0 0 2 0 0
6 0 188.226 14 0 12 0 0 0 0 2 0 0
b_heavy chi0 chi0_C chi1 chi1_C FCharge VAdjEq VAdjMa
1 10 6.267585 5.267585 4.377010 3.799660 0 0.8063495 4.321928
2 25 16.775656 8.654336 10.824718 5.329917 0 0.4513730 5.643856
3 20 13.501789 11.794683 9.292025 7.599320 0 0.5023343 5.321928
4 15 10.181798 6.474691 6.571498 4.163250 0 0.6174483 4.906890
5 13 8.552042 6.844935 5.770857 4.377010 0 0.6812909 4.700440
6 15 10.129392 8.422285 6.736382 5.043677 0 0.6174483 4.906890
zagreb balabanJ PEOE_PC. PEOE_PC..1 PEOE_RPC. PEOE_RPC..1 PEOE_VSA.0
1 48 1.991751 0.5521576 -0.5521576 0.3037563 0.5282929 19.44062
2 126 1.891073 1.9840280 -1.9840280 0.2199066 0.1419094 10.99367
3 90 1.837057 1.2819585 -1.2819585 0.2261140 0.2457072 44.43828
4 74 1.977980 1.0108126 -1.0108126 0.4295813 0.2476761 18.95445
5 62 1.824480 0.8627800 -0.8627800 0.3009008 0.3558484 48.77592
6 72 2.042670 0.9616566 -0.9616566 0.3017005 0.3275385 44.26774
PEOE_VSA.1 PEOE_VSA.2 PEOE_VSA.3 PEOE_VSA.4 PEOE_VSA.5 PEOE_VSA.6
1 17.06154 0.000000 8.458519 0 0.0000 0.000000
2 39.56959 30.187557 28.268095 0 0.0000 9.045502
3 59.71540 0.000000 0.000000 0 14.7085 0.000000
4 25.59232 6.699551 0.000000 0 0.0000 9.045502
5 26.23186 0.000000 0.000000 0 14.7085 0.000000
6 34.12309 0.000000 0.000000 0 14.7085 0.000000
PEOE_VSA.0.1 PEOE_VSA.1.1 PEOE_VSA.2.1 PEOE_VSA.3.1 PEOE_VSA.4.1 PEOE_VSA.5.1
1 2.208540 49.01962 0 0.00000 0 13.566921
2 26.718348 54.09175 0 62.88943 0 13.030231
3 16.671984 122.54904 0 0.00000 0 13.566921
4 14.463444 49.01962 0 35.72591 0 5.682576
5 4.417079 49.01962 0 0.00000 0 13.566921
6 16.671984 67.76730 0 0.00000 0 13.566921
PEOE_VSA.6.1 PEOE_VSA_FHYD PEOE_VSA_FNEG PEOE_VSA_FPNEG PEOE_VSA_FPOL
1 0.000000 0.8763899 0.5903569 0.12361010 0.12361010
2 0.000000 0.9196645 0.5703533 0.04741814 0.08033551
3 2.503756 0.8877303 0.5664399 0.05861918 0.11226971
4 0.000000 0.9108380 0.6350007 0.03440162 0.08916199
5 2.503756 0.8066922 0.4365392 0.10093147 0.19330782
6 2.503756 0.8410243 0.5191381 0.08300572 0.15897572
PEOE_VSA_FPOS PEOE_VSA_FPPOS PEOE_VSA_HYD PEOE_VSA_NEG PEOE_VSA_PNEG
1 0.4096431 0.00000000 96.18884 64.79507 13.566921
2 0.4296467 0.03291737 252.71844 156.72977 13.030231
3 0.4335601 0.05365052 243.37471 155.29170 16.070677
4 0.3649994 0.05476037 150.45529 104.89154 5.682576
5 0.5634608 0.09237634 128.44447 69.50737 16.070677
6 0.4808619 0.07597001 162.83011 100.50996 16.070677
PEOE_VSA_POL PEOE_VSA_POS PEOE_VSA_PPOS PC. PC..1 Q_PC. Q_PC..1 Q_RPC.
1 13.56692 44.96069 0.000000 0.551 -0.551 0.551 -0.551 0.3049002
2 22.07573 118.06441 9.045502 1.984 -1.984 1.984 -1.984 0.2197581
3 30.77918 118.86218 14.708499 1.282 -1.282 1.282 -1.282 0.2262090
4 14.72808 60.29182 9.045502 1.010 -1.009 1.010 -1.009 0.4297030
5 30.77918 89.71628 14.708499 0.863 -0.862 0.863 -0.862 0.3012746
6 30.77918 93.09933 14.708499 0.963 -0.961 0.963 -0.961 0.3011423
Q_RPC..1 Q_VSA_FHYD Q_VSA_FNEG Q_VSA_FPNEG Q_VSA_FPOL Q_VSA_FPOS Q_VSA_FPPOS
1 0.5299455 0.8763899 0.5903569 0.12361010 0.12361010 0.4096431 0.00000000
2 0.1421371 0.9196645 0.5703533 0.04741814 0.08033551 0.4296467 0.03291737
3 0.2457098 0.8877303 0.5664399 0.05861918 0.11226971 0.4335601 0.05365052
4 0.2477701 0.9108380 0.6350007 0.03440162 0.08916199 0.3649994 0.05476037
5 0.3561485 0.8066922 0.4365392 0.10093147 0.19330782 0.5634608 0.09237634
6 0.3277835 0.8410243 0.5191381 0.08300572 0.15897572 0.4808619 0.07597001
Q_VSA_HYD Q_VSA_NEG Q_VSA_PNEG Q_VSA_POL Q_VSA_POS Q_VSA_PPOS RPC.
1 96.18884 64.79507 13.566921 13.56692 44.96069 0.000000 0.3049002
2 252.71844 156.72977 13.030231 22.07573 118.06441 9.045502 0.2197581
3 243.37471 155.29170 16.070677 30.77918 118.86218 14.708499 0.2262090
4 150.45529 104.89154 5.682576 14.72808 60.29182 9.045502 0.4297030
5 128.44447 69.50737 16.070677 30.77918 89.71628 14.708499 0.3012746
6 162.83011 100.50996 16.070677 30.77918 93.09933 14.708499 0.3011423
RPC..1 Kier1 Kier2 Kier3 KierA1 KierA2 KierA3 KierFlex
1 0.5299455 5.760000 2.000000 0.7977839 3.792603 1.237353 0.4640119 0.5214207
2 0.1421371 17.811199 6.718837 3.3833141 13.498437 5.022868 2.5031736 2.9478636
3 0.2457098 15.390000 8.323200 5.1199999 10.641760 5.625697 3.3992798 3.1509113
4 0.2477701 10.515555 3.867768 2.3431952 7.316538 2.607625 1.5418365 1.3627703
5 0.3561485 8.591716 3.395062 1.7013233 6.358567 2.436107 1.1912398 1.2908459
6 0.3277835 10.515555 4.244898 1.8834721 7.649768 3.004515 1.3052555 1.6417031
apol bpol mr a_acc a_acid a_base a_don a_hyd vsa_acc
1 18.88276 7.517242 3.557232 1 0 0 0 7 13.566921
2 39.02734 15.350656 7.729887 2 0 0 2 15 27.163528
3 42.19269 20.365313 7.799344 1 0 0 0 16 13.566921
4 24.37176 11.488242 4.729193 1 0 0 0 12 5.682576
5 25.87193 13.806070 4.651153 1 0 0 0 9 13.566921
6 30.72552 15.992484 5.533352 1 0 0 0 11 13.566921
vsa_acid vsa_base vsa_don vsa_hyd vsa_other vsa_pol SlogP SlogP_VSA0
1 0 0 0.00000 83.45955 8.458519 0 1.425370 0.00000
2 0 0 27.16353 171.24074 35.102367 0 3.637884 43.89708
3 0 0 0.00000 231.98598 17.212255 0 3.485670 0.00000
4 0 0 0.00000 148.53047 6.699551 0 3.565100 0.00000
5 0 0 0.00000 121.32652 17.212255 0 1.942370 0.00000
6 0 0 0.00000 152.94351 17.212255 0 2.360100 0.00000
SlogP_VSA1 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7
1 5.687611 0.00000 0.0000 30.233366 18.868406 0.000000 70.57274
2 16.663008 16.66301 47.6611 9.127897 8.000175 12.170312 74.07334
3 7.745464 34.86210 0.0000 6.371150 57.437847 0.000000 176.43184
4 16.785530 0.00000 0.0000 2.756747 0.000000 7.759516 110.57621
5 7.745464 34.86210 0.0000 6.371150 18.868406 0.000000 70.57274
6 7.745464 34.86210 0.0000 6.371150 38.569443 4.410796 70.57274
SlogP_VSA8 SlogP_VSA9 SMR SMR_VSA0 SMR_VSA1 SMR_VSA2 SMR_VSA3
1 0.000000 0.00000 3.44765 23.86222 0.00000 0.000000 6.371150
2 0.000000 88.84358 7.47961 0.00000 103.60259 24.422523 42.955215
3 17.643185 0.00000 7.65810 34.86210 0.00000 0.000000 9.556724
4 0.000000 44.88034 4.68620 0.00000 61.66587 7.759516 2.756747
5 6.468649 33.32601 4.47640 34.86210 0.00000 0.000000 12.839799
6 17.643185 33.32601 5.48500 34.86210 0.00000 0.000000 13.967521
SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 TPSA density vdw_area vdw_vol
1 0.000000 89.44114 5.687611 0.00000 17.07 0.7159218 109.7558 165.0111
2 36.397793 70.57274 0.000000 39.14864 87.72 0.9428282 274.7942 361.3511
3 0.000000 195.30025 25.388649 35.38387 26.30 0.6783916 274.1539 371.9282
4 5.145929 105.43027 0.000000 0.00000 12.89 0.8736702 165.1834 225.6675
5 0.000000 89.44114 7.745464 33.32601 26.30 0.7223419 159.2236 224.5308
6 0.000000 70.57274 25.388649 68.70988 26.30 0.7036816 193.6093 267.4875
logP.o.w. AM1_dipole AM1_E AM1_Eele AM1_HF AM1_HOMO AM1_IP
1 1.53900 3.008759 -61.79096 -262.1307 34.34016 -9.778690 9.778690
2 3.22276 6.503430 -211.47655 -1294.2518 -38.42071 -9.313209 9.313209
3 4.28500 1.922582 -131.68051 -861.0477 -21.47216 -9.477060 9.477060
4 2.82776 5.382676 -131.19130 -594.2864 -104.17430 -9.554600 9.554600
5 2.00000 1.700431 -89.20941 -448.6210 -23.96839 -9.391570 9.391570
6 2.68500 2.155058 -101.54770 -558.4805 -41.60040 -9.226850 9.226850
AM1_LUMO E E_ang E_ele E_nb E_oop E_sol
1 -0.38433 32.12783 18.6539970 0.1010881 14.23610 0.000018300 -2.0459037
2 -0.47703 41.25503 10.4935860 -1.3694400 27.96005 0.013658823 -6.7040586
3 -0.04035 53.64088 4.3658018 0.3360074 37.15585 0.089875452 -3.0116112
4 -1.10334 34.55741 0.8789045 3.6402795 29.92819 0.007670505 -1.6035827
5 0.37240 24.83055 7.3765960 -2.4037392 15.47265 0.001794678 -0.5939874
6 -0.69450 37.14214 18.0103530 -0.4648775 21.22563 0.012559767 -0.9639226
E_stb E_str E_strain E_tor E_vdw MNDO_dipole MNDO_E
1 -3.05020790 2.589741 0.00868984 -0.3018180 14.13501 2.889006 -61.93048
2 -0.01950385 4.455532 0.47094950 -1.6482971 29.32949 6.707296 -210.07507
3 0.30334929 3.089937 0.18448219 8.6360712 36.81984 2.136326 -131.95346
4 0.09201750 3.065612 0.24413507 0.5850139 26.28791 5.992572 -130.46506
5 -0.61217117 1.800588 0.49788380 0.7910932 17.87639 1.665363 -89.47784
6 -0.93294942 2.124843 0.07912137 -3.2982965 21.69050 2.457791 -101.81185
MNDO_Eele MNDO_HF MNDO_HOMO MNDO_IP MNDO_LUMO dipole pmi
1 -261.9566 13.33594 -9.64952 9.64952 -0.44925 0.5548568 465.9253
2 -1280.2761 -73.31973 -9.66534 9.66534 -0.88665 0.3312842 3913.7197
3 -854.6345 -20.47730 -9.35412 9.35412 -0.16594 0.1583813 2827.0093
4 -592.1270 -104.33779 -9.48870 9.48870 -1.26582 0.6499221 1528.7289
5 -445.9167 -40.23981 -9.37723 9.37723 0.10964 0.2124061 1042.4988
6 -554.6165 -46.62020 -9.14636 9.14636 -0.74189 0.1321173 1509.6597
rgyr PM3_dipole PM3_E PM3_Eele PM3_HF PM3_HOMO PM3_IP
1 1.985953 2.722717 -57.76601 -255.4972 21.30443 -9.84124 9.84124
2 3.389330 6.320718 -189.06262 -1253.5502 -65.29955 -9.35172 9.35172
3 3.347294 1.911006 -123.45357 -846.6642 -19.76307 -9.59608 9.59608
4 2.784562 5.203625 -119.71445 -569.7617 -109.90796 -9.68175 9.68175
5 2.535295 1.759848 -83.47468 -438.9526 -32.22619 -9.51367 9.51367
6 2.832042 2.046720 -95.11963 -548.0837 -45.92011 -9.31293 9.31293
PM3_LUMO ASA ASA. ASA..1 ASA_H ASA_P CASA. CASA..1
1 -0.44209 292.8070 173.2664 119.5407 254.9976 37.80948 95.46976 65.86691
2 -0.76930 490.8612 209.6147 281.2466 461.8875 28.97378 415.87558 557.99310
3 -0.14751 500.9394 319.4685 181.4708 477.5419 23.39742 409.55869 232.64558
4 -1.24756 354.6434 146.7366 202.0402 338.7949 15.84847 148.20399 203.85851
5 0.24090 371.5790 256.3645 115.2144 332.9627 38.61628 221.24257 99.31485
6 -0.76434 398.2843 265.5095 132.7748 362.9492 35.33516 255.68567 127.59656
DASA DCASA FASA. FASA..1 FASA_H FASA_P FCASA.
1 53.72567 29.60284 0.5917425 0.4082575 0.8708724 0.12912764 0.3260501
2 71.63183 142.11754 0.4270346 0.5729654 0.9409736 0.05902643 0.8472365
3 137.99774 176.91310 0.6377389 0.3622610 0.9532929 0.04670709 0.8175814
4 55.30351 55.65451 0.4137583 0.5696995 0.9553115 0.04468847 0.4178959
5 141.15007 121.92773 0.6899328 0.3100672 0.8960752 0.10392484 0.5954120
6 132.73474 128.08911 0.6666332 0.3333668 0.9112816 0.08871842 0.6419677
FCASA..1 VSA dens glob std_dim1 std_dim2 std_dim3 vol
1 0.2249499 138.1370 0.9589853 0.03103191 1.853123 1.382682 0.3264439 123.1875
2 1.1367635 296.3020 1.2962539 0.25844708 2.394159 1.966377 1.2171353 262.8281
3 0.4644186 296.5443 0.9463216 0.16213861 3.164745 1.552043 1.2743303 266.6250
4 0.5748268 187.4380 1.1952425 0.01857262 2.524826 1.446899 0.3440869 164.9531
5 0.2672779 193.4280 0.9782332 0.08815648 2.550457 1.430062 0.7572601 165.7969
6 0.3203655 218.6728 0.9741601 0.04273635 2.843004 1.581263 0.5877276 193.2188
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.