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#include <cstdlib>
#include <iostream>
#include "Data3Ddescriptors.h"
using namespace std;
// based on Dragon 6 values provided by kobe Team
double Data3Ddescriptors::mw[110] = {
0.0841, 0.3333, 0.5779, 0.7504, 0.9001, 1, 1.1665, 1.3322,
1.582, 1.6803, 1.9143, 2.0237, 2.2465, 2.3389, 2.5787, 2.6703,
2.9517, 3.3262, 3.2555, 3.3371, 3.7432, 3.9856, 4.2416, 4.3297,
4.5745, 4.6503, 4.9067, 4.8868, 5.2914, 5.4446, 5.8052, 6.0458,
6.2381, 6.5745, 6.6528, 6.9775, 7.1164, 7.2956, 7.4027, 7.5957,
7.7357, 7.9883, 8.1599, 8.4155, 8.5684, 8.8609, 8.9817, 9.3597,
9.5604, 9.8843, 10.1382, 10.6245, 10.5662, 10.9317, 11.0662, 11.4344,
11.5659, 11.6666, 11.7326, 12.01, 12.0733, 12.5196, 12.6531, 13.0933,
13.2327, 13.5304, 13.7327, 13.9267, 14.0661, 14.408, 14.5684, 14.8618,
15.0664, 15.3072, 15.5043, 15.8393, 16.0047, 16.2431, 16.4005, 16.7019,
17.0175, 17.2523, 17.4005, 17.4854, 17.4854, 18.4846, 18.5679, 18.8177,
18.9009, 19.3204, 19.237, 19.8192, 19.7336, 20.3164, 20.2331, 20.5662,
20.5662, 20.8993, 20.9825, 21.3988, 21.4821, 21.5654, 21.8152, 21.7319,
21.8152, 22.1482, 21.9817, 22.398, 22.3147, 22.5645};
double Data3Ddescriptors::vdW[110] = {
0.2634, 0.5583, 1.2269, 0, 0, 1, 0.758, 0.7148, 0.6467,
0.7434, 2.381, 1.0539, 0, 1.8848, 1.1871, 1.1871, 1.0909, 1.3523,
4.2328, 0, 0, 0, 0, 0, 0, 0, 0,
0.8814, 0.5583, 0.5466, 1.3309, 0, 1.2886, 1.396, 1.2886, 1.6778,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0.8814, 1.0355, 0.8027, 1.4631, 2.0797, 0, 1.7794, 1.5802, 2.051,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 1.0355, 0.931, 0.758, 1.5326,
1.6778, 0, 0, 0, 0, 0, 0, 0, 0,
0, 1.3095, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0};
double Data3Ddescriptors::neg[110] = {
0.9418, 0, 0.3236, 0.6582, 0.8291, 1, 1.16, 1.3273, 1.4545,
1.6364, 0.2036, 0.48, 0.6218, 0.7782, 0.9164, 1.0764, 1.2655, 1.2036,
0.1636, 0.3455, 0.3709, 0.3964, 0.5055, 0.6036, 0.8, 0.8, 0.9309,
0.7055, 0.72, 0.8109, 0.88, 0.9527, 1.0255, 1.0945, 1.1709, 1.0582,
0.1127, 0.2618, 0.2364, 0.3273, 0.5164, 0.4182, 0, 0, 0,
0, 0.6655, 0.72, 0.7782, 0.8364, 0.8945, 0.9527, 1.0109, 0.8509,
0.08, 0.2473, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0.3564, 0, 0, 0, 0, 0, 0.8, 0.8182,
0.8327, 0.8509, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0};
double Data3Ddescriptors::pol[110] = {
0.3807, 0.1136, 13.8068, 3.1818, 1.7216, 1, 0.625, 0.4545,
0.3182, 0.2216, 13.4091, 6.0227, 3.8636, 3.0568, 2.0625, 1.6477,
1.2386, 0.9318, 24.6591, 12.9545, 10.1136, 8.2955, 7.0455, 6.5909,
5.3409, 4.7727, 4.2614, 3.8636, 3.4659, 4.0341, 4.6136, 3.4489,
2.4489, 2.142, 1.733, 1.4091, 26.875, 15.6818, 12.8977, 10.1705,
8.9205, 7.2727, 6.4773, 5.4545, 4.8864, 2.7273, 4.0909, 4.0909,
5.7955, 4.375, 3.75, 3.125, 3.0398, 2.2955, 33.8636, 22.5568,
17.6705, 16.8182, 16.0227, 17.8409, 17.1023, 16.3636, 15.7386, 13.3523,
14.4886, 13.9205, 13.4091, 12.8977, 12.3864, 11.9318, 12.4432, 9.2045,
7.4432, 6.3068, 5.5114, 4.8295, 4.3182, 3.6932, 3.2955, 3.2386,
4.3182, 3.8636, 4.2045, 3.8636, 3.4091, 3.0114, 27.6705, 21.7614,
18.2386, 18.2386, 14.4318, 15.5682, 14.0909, 13.9205, 13.2386, 13.0682,
12.8977, 11.6477, 11.1932, 13.5227, 10.3409, 9.9432, 0, 0,
0, 0, 0, 0, 0, 0};
double Data3Ddescriptors::ionpol[110] = {
1.2076, 2.1835, 0.4788, 0.8279, 0.7369, 1.0, 1.2907, 1.2094, 1.5473,
1.9151, 0.4564, 0.679, 0.5316, 0.7239, 0.9313, 0.92, 1.1516, 1.3996,
0.3855, 0.5429, 0.5827, 0.6064, 0.5991, 0.6009, 0.6602, 0.7018, 0.6999,
0.6785, 0.6862, 0.8343, 0.5328, 0.7016, 0.8717, 0.8661, 1.0492, 1.2433,
0.371, 0.5058, 0.5521, 0.5891, 0.6002, 0.6299, 0.6465, 0.6537, 0.6624,
0.7404, 0.6728, 0.7987, 0.5139, 0.6522, 0.7645, 0.8001, 0.9282, 1.0772,
0.3458, 0.4628, 0.4953, 0.4919, 0.486, 0.4907, 0.4929, 0.5012, 0.5036,
0.5461, 0.5208, 0.5274, 0.5348, 0.5424, 0.5492, 0.5554, 0.4819, 0.6061,
0.6705, 0.6984, 0.6957, 0.7494, 0.7963, 0.7956, 0.8193, 0.9269, 0.5425,
0.6587, 0.647, 0.7472, 0, 0.9545, 0.3617, 0.4688, 0.4591, 0.5601,
0.5231, 0.5501, 0.5564, 0.5352, 0.5305, 0.5321, 0.5504, 0.5579, 0.5701,
0.5772, 0.5844, 0.5906, 0.4352, 0.5328, 0, 0, 0, 0,
0, 0};
double Data3Ddescriptors::rcov[110] = {
0.4079, 0.3684, 1.6842, 1.2632, 1.1053, 1, 0.9342, 0.8684, 0.75,
0.7632, 2.1842, 1.8553, 1.5921, 1.4605, 1.4079, 1.3816, 1.3421, 1.3947,
2.6711, 2.3158, 2.2368, 2.1053, 2.0132, 1.8289, 1.8289, 1.7368, 1.6579,
1.6316, 1.7368, 1.6053, 1.6053, 1.5789, 1.5658, 1.5789, 1.5789, 1.5263,
2.8947, 2.5658, 2.5, 2.3026, 2.1579, 2.0263, 1.9342, 1.9211, 1.8684,
1.8289, 1.9079, 1.8947, 1.8684, 1.8289, 1.8289, 1.8158, 1.8289, 1.8421,
3.2105, 2.8289, 2.7237, 2.6842, 2.6711, 2.6447, 2.6184, 2.6053, 2.6053,
2.5789, 2.5526, 2.5263, 2.5263, 2.4868, 2.5, 2.4605, 2.4605, 2.3026,
2.2368, 2.1316, 1.9868, 1.8947, 1.8553, 1.7895, 1.7895, 1.7368, 1.9079,
1.9211, 1.9474, 1.8421, 1.9737, 1.9737, 3.4211, 2.9079, 2.8289, 2.7105,
2.6316, 2.5789, 2.5, 2.4605, 2.3684, 2.2237, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0};
Data3Ddescriptors::Data3Ddescriptors() {}
double* Data3Ddescriptors::getMW() { return mw; }
double* Data3Ddescriptors::getVDW() { return vdW; }
double* Data3Ddescriptors::getNEG() { return neg; }
double* Data3Ddescriptors::getPOL() { return pol; }
double* Data3Ddescriptors::getIonPOL() { return ionpol; }
double* Data3Ddescriptors::getRCOV() { return rcov; }
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