second commit

.dropbox

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+{"tag": "shared", "ns": 1280179039}

LICENSE.txt

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+Copyright 2017 Derek Ahneman
+
+Licensed under the Apache License, Version 2.0 (the "License");
+you may not use this file except in compliance with the License.
+You may obtain a copy of the License at
+
+    http://www.apache.org/licenses/LICENSE-2.0
+
+Unless required by applicable law or agreed to in writing, software
+distributed under the License is distributed on an "AS IS" BASIS,
+WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+See the License for the specific language governing permissions and
+limitations under the License.

R/additive.csv

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+additive_*C3_NMR_shift,additive_*C3_electrostatic_charge,additive_*C4_NMR_shift,additive_*C4_electrostatic_charge,additive_*C5_NMR_shift,additive_*C5_electrostatic_charge,additive_*N1_electrostatic_charge,additive_*O1_electrostatic_charge,additive_E_HOMO,additive_E_LUMO,additive_V1_frequency,additive_V1_intensity,additive_dipole_moment,additive_electronegativity,additive_hardness,additive_molecular_volume,additive_molecular_weight,additive_ovality,additive_surface_area,name
+143.12,0.223,93.06,-0.447,162.34,0.292,-0.334,-0.057,-0.2317,-0.0487,906.164,3.681,3.210447,0.14,0.09,154.41,145.161,1.228,170.87,5-phenylisoxazole
+153.74,0.719,103.98,-0.533,155.9,0.187,-0.364,-0.087,-0.2736,-0.0589,1079.106,2.847,4.695918,0.17,0.11,155.9,155.153,1.319,184.82,ethyl-3-methylisoxazole-5-carboxylate
+150.81,0.279,99.02,-0.545,163.54,0.602,-0.322,-0.096,-0.264,-0.0474,779.952,13.153,4.848261,0.16,0.11,155.89,155.153,1.318,184.63,ethyl-5-methylisoxazole-3-carboxylate
+140.71,0.187,117.52,-0.168,146.61,0.062,-0.313,-0.067,-0.2332,-0.0323,895.597,10.129,3.268545,0.13,0.1,154.39,145.161,1.225,170.5,4-phenylisoxazole
+154.33,0.439,95.8,-0.451,150.97,0.113,-0.332,-0.081,-0.2382,-0.0385,1001.2,0.213,2.752454,0.14,0.1,154.42,145.161,1.226,170.65,3-phenylisoxazole
+151.95,0.723,99.77,-0.493,149.94,0.045,-0.384,-0.077,-0.2612,-0.0106,1074.48,4.665,2.94125,0.14,0.13,88.98,83.09,1.141,109.97,3-methylisoxazole
+142.24,0.152,96.34,-0.505,161.08,0.606,-0.321,-0.112,-0.2538,-0.0088,904.327,3.899,3.203762,0.13,0.12,88.9,83.09,1.141,109.95,5-methylisoxazole
+148.88,0.501,113.25,0.053,147.73,-0.145,-0.394,-0.009,-0.2233,-0.0628,771.378,34.282,3.198581,0.14,0.08,122.07,119.123,1.152,137.07,benzo[c]isoxazole
+152.73,0.66,98.89,-0.644,161.03,0.555,-0.398,-0.128,-0.2472,-0.0049,1073.509,5.912,3.059464,0.13,0.12,107.29,97.117,1.196,130.6,"3,5-dimethylisoxazole"
+143.07,0.225,103.17,-0.384,154.86,0.19,-0.29,-0.059,-0.2806,-0.0655,909.75,2.153,4.564313,0.17,0.11,118.95,127.099,1.23,143.82,methyl-isoxazole-5-carboxylate
+151.67,0.487,104.84,-0.465,150.97,0.107,-0.357,-0.073,-0.2805,-0.0568,770.369,18.505,2.516823,0.17,0.11,137.4,141.126,1.26,162.25,ethyl-isoxazole-3-carboxylate
+145.72,0.165,108.01,-0.413,165.65,0.603,-0.31,-0.112,-0.2671,-0.0395,921.954,7.38,3.973089,0.15,0.11,155.65,155.153,1.304,182.46,ethyl-5-methylisoxazole-4-carboxylate
+141.82,0.108,111.09,-0.128,156.66,0.047,-0.278,-0.049,-0.2792,-0.0443,911.255,9.488,2.703396,0.16,0.12,137.47,141.126,1.276,164.31,ethyl-isoxazole-4-carboxylate
+139.05,0.009,116.54,0.009,154.93,0.429,-0.25,-0.158,-0.2485,-0.0459,892.395,10.204,3.184221,0.15,0.1,121.96,119.123,1.152,137.07,benzo[d]isoxazole
+163.09,0.721,95.32,-0.581,155.72,0.241,-0.383,-0.106,-0.2605,-0.0587,697.362,5.037,3.44567,0.16,0.1,164.92,171.152,1.343,195.35,ethyl-3-methoxyisoxazole-5-carboxylate
+153.95,0.719,95.61,-0.552,162.27,0.179,-0.396,-0.073,-0.2272,-0.0455,1074.375,4.339,2.980515,0.14,0.09,172.8,159.188,1.277,191.52,3-methyl-5-phenylisoxazole
+156.59,0.545,89.9,-0.514,149.99,0.119,-0.368,-0.113,-0.2069,-0.0069,708.616,6.271,3.036368,0.11,0.1,289.15,264.328,1.439,304.35,"N,N-dibenzylisoxazol-3-amine"
+152.44,0.521,98.78,-0.69,155.22,0.389,-0.342,-0.097,-0.2303,-0.0633,764.902,31.415,3.85783,0.15,0.08,181.39,193.158,1.326,205.48,methyl-5-(furan-2-yl)isoxazole-3-carboxylate
+142.55,0.219,99.96,-0.512,155.9,0.486,-0.339,-0.052,-0.2388,-0.057,906.435,3.358,3.94018,0.15,0.09,163.12,181.141,1.239,178.86,"5-(2,6-difluorophenyl)isoxazole"
+143.71,0.229,76.56,-0.596,161.14,0.55,-0.379,-0.089,-0.2037,-0.0161,909.698,4.159,3.974105,0.11,0.09,288.72,264.328,1.439,304.03,"N,N-dibenzylisoxazol-5-amine"
+151.87,0.424,89.1,-0.579,163.07,0.581,-0.367,-0.113,-0.2147,-0.0191,704.643,2.257,3.387206,0.12,0.1,156.08,148.165,1.266,177.47,5-methyl-3-(1H-pyrrol-1-yl)isoxazole
+152.98,0.429,98.09,-0.589,159.31,0.387,-0.35,-0.068,-0.2337,-0.0696,764.868,21.127,3.719695,0.15,0.08,190.33,209.223,1.333,213.37,methyl-5-(thiophen-2-yl)isoxazole-3-carboxylate