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// data checked using book Todeschini R., Consonni V. - Molecular Descriptors
// for Chemoinformatics 2009 atomic properties page 21/22
/* RDF & MORSE values
double Pol[] = {
0.67, 0, 24.3, 5.60, 3.03, 1.76, 1.10, 0.80, 0.56, 0, 23.6, 10.6,
6.80, 5.38, 3.63, 2.90, 2.18, 0, 43.4, 22.8, 0, 0, 0, 11.60,
9.40, 8.40, 7.50, 6.80, 6.10, 7.10, 8.12, 6.07, 4.31, 3.77, 3.05, 0,
47.3, 27.6, 0, 0, 0, 12.80, 0, 0, 0, 0, 7.20, 7.20,
10.20, 7.70, 6.60, 5.50, 5.35, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 23.50, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 6.50, 5.80, 5.70, 7.60, 6.80, 7.40};
double ElectroNeg[] = {
2.59, 0, 0.89, 1.81, 2.28, 2.75, 3.19, 3.65, 4.0, 0, 0.56, 1.32,
1.71, 2.14, 2.52, 2.96, 3.48, 0, 0.45, 0.95, 0, 0, 0, 1.66,
2.2, 2.2, 2.56, 1.94, 1.98, 2.23, 2.42, 2.62, 2.82, 3.01, 3.22, 0,
0.31, 0.72, 0, 0, 0, 1.15, 0, 0, 0, 0, 1.83, 1.98,
2.14, 2.3, 2.46, 2.62, 2.78, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 2.0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 2.28, 2.54, 2.2, 2.25, 2.29, 2.34};
double VdW[] = {
6.71, 0, 25.25, 0.0, 17.88, 22.45, 15.6, 11.49, 9.20, 0, 49.0,
21.69, 36.51, 31.98, 26.52, 24.43, 22.45, 0, 87.11, 0.0, 0, 0,
0, 44.6, 43.4, 41.05, 35.04, 17.16, 11.49, 11.25, 27.39, 28.73, 26.52,
28.73, 31.06, 0, 0.0, 0.0, 0, 0, 0, 33.51, 0, 0,
0, 0, 21.31, 16.52, 30.11, 45.83, 38.79, 36.62, 32.52, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 72.78, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
22.45, 19.16, 15.6, 31.54, 34.53, 38.79};
double IonPolarizability[] = {
13.598, 0, 5.392, 9.323, 8.298, 11.26, 14.534, 13.618, 17.423, 0, 5.139,
7.646,
5.986, 8.152, 10.487, 10.360, 12.968, 0, 4.341, 6.113, 0, 0, 0, 6.767, 7.434,
7.902, 7.881, 7.640, 7.723, 9.394, 5.999, 7.900, 9.815, 9.752, 11.814, 0,
4.177,
5.695, 0, 0, 0, 7.092, 0, 0, 0, 0, 7.576, 8.994, 5.786, 7.344, 8.640, 9.010,
10.451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.15, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 9.000, 9.226, 10.438, 6.108, 7.417, 7.289};
*/
// NEW
double Data3Ddescriptors::mw[53] = {
0.084, 0, 0, 0, 0.900, 1.000, 1.166, 1.332, 1.582, 0, 0,
0, 2.246, 2.339, 2.579, 2.670, 2.952, 0, 0, 0, 0, 0,
0, 0, 0, 4.650, 4.907, 4.887, 5.291, 5.445, 0, 0, 0,
0, 6.653, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 9.884, 0, 0, 10.56};
double Data3Ddescriptors::vdW[53] = {
0.299, 0, 0, 0, 0.796, 1.000, 0.695, 0.512, 0.410, 0, 0,
0, 1.626, 1.424, 1.181, 1.088, 1.035, 0, 0, 0, 0, 0,
0, 0, 0, 1.829, 1.561, 0.764, 0.512, 1.708, 0, 0, 0,
0, 1.384, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 2.042, 0, 0, 1.728};
double Data3Ddescriptors::neg[53] = {
0.944, 0, 0, 0, 0.828, 1.000, 1.163, 1.331, 1.457, 0, 0,
0, 0.624, 0.779, 0.916, 1.077, 1.265, 0, 0, 0, 0, 0,
0, 0, 0, 0.728, 0.728, 0.728, 0.740, 0.810, 0, 0, 0,
0, 1.172, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0.837, 0, 0, 1.012};
double Data3Ddescriptors::pol[53] = {
0.379, 0, 0, 0, 1722, 1.000, 0.625, 0.456, 0.316, 0, 0,
0, 3.864, 3.057, 2.063, 1.648, 1.239, 0, 0, 0, 0, 0,
0, 0, 0, 4.773, 4.261, 3.864, 3.466, 4.034, 0, 0, 0,
0, 1.733, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 4.375, 0, 0, 3.040};
double Data3Ddescriptors::ionpol[83] = {
1.208, 0, 0.479, 0.828, 0.737, 1, 1.291, 1.209, 1.547, 0, 0.456,
0.679, 0.532, 0.724, 0.931, 0.92, 1.152, 0, 0.386, 0.543, 0, 0,
0, 0.601, 0.66, 0.702, 0.7, 0.679, 0.686, 0.834, 0.533, 0.702, 0.872,
0.866, 1.049, 0, 0.371, 0.506, 0, 0, 0, 0.63, 0, 0,
0, 0, 0.673, 0.799, 0.514, 0.652, 0.767, 0.8, 0.928, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0.546, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0.799, 0.819, 0.927, 0.542, 0.659, 0.647};
double Data3Ddescriptors::rcov[83] = {
0.37, 0, 1.34, 0.90, 0.82, 0.77, 0.73, 0.71, 0, 1.54, 1.30, 1.18,
1.11, 1.06, 1.02, 0.99, 0, 1.96, 1.74, 0, 0, 0, 1.27, 1.39,
1.25, 1.26, 1.21, 1.38, 1.31, 1.26, 1.22, 1.19, 1.16, 1.14, 0, 2.11,
1.92, 0, 0, 0, 1.45, 0, 0, 0, 0, 1.53, 1.48, 1.44,
1.41, 1.38, 1.35, 1.33, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 1.79, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 1.28, 1.44, 1.49, 1.48, 1.47, 1.46};
// WHIM values
double relativeMw[] = {
0.084, 0, 0, 0, 0.900, 1.000, 1.166, 1.332, 1.582, 0, 0,
0, 2.246, 2.339, 2.579, 2.670, 2.952, 0, 0, 0, 0, 0,
0, 0, 0, 4.650, 4.907, 4.887, 5.291, 5.445, 0, 0, 0,
0, 6.653, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 9.884, 0, 0, 10.56};
double relativeVdW[] = {
0.299, 0, 0, 0, 0.796, 1.000, 0.695, 0.512, 0.410, 0, 0,
0, 1.626, 1.424, 1.181, 1.088, 1.035, 0, 0, 0, 0, 0,
0, 0, 0, 1.829, 1.561, 0.764, 0.512, 1.708, 0, 0, 0,
0, 1.384, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 2.042, 0, 0, 1.728};
double relativeNeg[] = {
0.944, 0, 0, 0, 0.828, 1.000, 1.163, 1.331, 1.457, 0, 0,
0, 0.624, 0.779, 0.916, 1.077, 1.265, 0, 0, 0, 0, 0,
0, 0, 0, 0.728, 0.728, 0.728, 0.740, 0.810, 0, 0, 0,
0, 1.172, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0.837, 0, 0, 1.012};
double relativePol[] = {
0.379, 0, 0, 0, 1722, 1.000, 0.625, 0.456, 0.316, 0, 0,
0, 3.864, 3.057, 2.063, 1.648, 1.239, 0, 0, 0, 0, 0,
0, 0, 0, 4.773, 4.261, 3.864, 3.466, 4.034, 0, 0, 0,
0, 1.733, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 4.375, 0, 0, 3.040};
double relativeIonPol[] = {
1.208, 0, 0.479, 0.828, 0.737, 1, 1.291, 1.209, 1.547, 0, 0.456,
0.679, 0.532, 0.724, 0.931, 0.92, 1.152, 0, 0.386, 0.543, 0, 0,
0, 0.601, 0.66, 0.702, 0.7, 0.679, 0.686, 0.834, 0.533, 0.702, 0.872,
0.866, 1.049, 0, 0.371, 0.506, 0, 0, 0, 0.63, 0, 0,
0, 0, 0.673, 0.799, 0.514, 0.652, 0.767, 0.8, 0.928, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0.546, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0.799, 0.819, 0.927, 0.542, 0.659, 0.647};
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