Generality_Genetic_Optimization.zip
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Generality_Genetic_Optimization
.DS_Store
6.1 kB
Pictet-Spengler_Database_DeltaDeltaG.csv
168.3 kB
Pictet-Spengler_Database_DeltaG_Int2.csv
141.9 kB
Pictet-Spengler_Database_DeltaG_Int2_Gibbs_Free_Energies.csv
195.4 kB
Pictet-Spengler_Database_SRS_Gibbs_Free_Energies.csv
11.1 kB
Pictet-Spengler_Database_Yield.csv
131.7 kB
Pictet-Spengler_Database_tSNE.csv
316.9 kB
README.txt
2.6 kB
Substrate_Scope_Combinatorial_tSNE.csv
7.9 MB
Substrate_Scope_GPS_tSNE.csv
4.3 kB
XYZ_Structures
Pictet-Spengler_Database_Catalysts
Cat1.xyz
3.8 kB
Cat10.xyz
4.5 kB
Cat108.xyz
3.2 kB
Cat109.xyz
4.7 kB
Cat11.xyz
4.0 kB
Cat118.xyz
4.3 kB
Cat119.xyz
3.9 kB
Cat12.xyz
3.1 kB
Cat120.xyz
4.5 kB
Cat121.xyz
6.1 kB
Cat122.xyz
5.7 kB
Cat123.xyz
4.3 kB
Cat124.xyz
6.1 kB
Cat125.xyz
3.6 kB
Cat126.xyz
5.0 kB
Cat127.xyz
3.9 kB
Cat13.xyz
3.0 kB
Cat130.xyz
4.2 kB
Cat131.xyz
3.8 kB
Cat132.xyz
3.8 kB
Cat133.xyz
3.8 kB
Cat134.xyz
3.9 kB
Cat135.xyz
3.8 kB
Cat136.xyz
3.8 kB
Cat137.xyz
4.5 kB
Cat142.xyz
8.4 kB
Cat143.xyz
4.5 kB
Cat144.xyz
9.3 kB
Cat145.xyz
6.2 kB
Cat146.xyz
6.6 kB
Cat147.xyz
7.0 kB
Cat16.xyz
3.3 kB
Cat17.xyz
4.5 kB
Cat38.xyz
3.6 kB
Cat39.xyz
4.4 kB
Cat4.xyz
3.6 kB
Cat48.xyz
3.2 kB
Cat49.xyz
3.3 kB
Cat5.xyz
2.7 kB
Cat58.xyz
3.2 kB
Cat59.xyz
4.3 kB
Cat6.xyz
3.4 kB
Cat60.xyz
3.5 kB
Cat61.xyz
3.4 kB
Cat62.xyz
3.7 kB
Cat63.xyz
3.4 kB
Cat64.xyz
3.3 kB
Cat65.xyz
3.2 kB
Cat66.xyz
3.2 kB
Cat67.xyz
4.8 kB
Cat7.xyz
3.1 kB
Cat70.xyz
3.3 kB
Cat71.xyz
3.3 kB
Cat72.xyz
3.1 kB
Cat73.xyz
4.2 kB
Cat74.xyz
2.6 kB
Cat75.xyz
3.9 kB
Cat76.xyz
2.6 kB
Cat77.xyz
4.5 kB
Cat88.xyz
4.7 kB
Cat89.xyz
2.9 kB
Cat98.xyz
3.1 kB
Cat99.xyz
3.8 kB
Pictet-Spengler_Database_Co-catalysts
BzBr.xyz
831 Bytes
HOAc.xyz
505 Bytes
Pictet-Spengler_Database_Int2
0_BD_Int2_I.xyz
6.0 kB
0_BD_Int2_II.xyz
6.5 kB
0_BD_Int2_III.xyz
5.6 kB
0_BD_Int2_II_Br.xyz
6.5 kB
0_BD_Int2_IV.xyz
5.5 kB
0_BD_Int2_IV_Br.xyz
5.5 kB
0_BD_Int2_IX.xyz
6.3 kB
0_BD_Int2_I_Br.xyz
6.7 kB
0_BD_Int2_V.xyz
6.0 kB
0_BD_Int2_VII.xyz
6.9 kB
0_BD_Int2_VIII.xyz
6.8 kB
0_BD_Int2_VII_Br_S.xyz
6.4 kB
0_BD_Int2_VI_Br.xyz
7.3 kB
0_BD_Int2_X.xyz
7.0 kB
0_BD_Int2_XI.xyz
5.2 kB
0_BD_Int2_XII.xyz
7.2 kB
0_BD_Int2_XIII.xyz
5.0 kB
0_BD_Int2_XIV.xyz
7.2 kB
0_BD_Int2_XV.xyz
6.7 kB
0_BD_Int2_XVI.xyz
6.1 kB
0_BD_Int2_XVII.xyz
11.6 kB
100_BD_Int2_XIII.xyz
11.2 kB
100_BD_Int2_XVI.xyz
6.2 kB
101_BD_Int2_XIII.xyz
11.2 kB
101_BD_Int2_XVI.xyz
6.2 kB
102_BD_Int2_XIII.xyz
11.5 kB
102_BD_Int2_XVI.xyz
6.1 kB
103_BD_Int2_XIII.xyz
11.3 kB
103_BD_Int2_XVI.xyz
6.5 kB
104_BD_Int2_XIII.xyz
11.0 kB
104_BD_Int2_XVI.xyz
6.3 kB
105_BD_Int2_XIII.xyz
11.2 kB
105_BD_Int2_XVI.xyz
6.0 kB
106_BD_Int2_XIII.xyz
11.5 kB
106_BD_Int2_XVI.xyz
6.0 kB
107_BD_Int2_XIII.xyz
8.6 kB
107_BD_Int2_XVI.xyz
6.2 kB
108_BD_Int2_XIII.xyz
8.9 kB
108_BD_Int2_XVI.xyz
6.5 kB
109_BD_Int2_XIII.xyz
9.3 kB
109_BD_Int2_XVI.xyz
8.5 kB
10_BD_Int2_I.xyz
6.1 kB
10_BD_Int2_II.xyz
6.7 kB
10_BD_Int2_III.xyz
5.8 kB
10_BD_Int2_IV.xyz
5.7 kB
10_BD_Int2_I_Br.xyz
6.1 kB
10_BD_Int2_V.xyz
6.1 kB
10_BD_Int2_VII.xyz
7.1 kB
10_BD_Int2_VIII.xyz
7.4 kB
10_BD_Int2_X.xyz
7.4 kB
10_BD_Int2_XII.xyz
6.3 kB
10_BD_Int2_XIII.xyz
7.9 kB
10_BD_Int2_XIV.xyz
6.9 kB
10_BD_Int2_XV.xyz
7.0 kB
10_BD_Int2_XVI.xyz
6.4 kB
10_BD_Int2_XVII.xyz
12.4 kB
110_BD_Int2_XIII.xyz
6.5 kB
110_BD_Int2_XVI.xyz
8.6 kB
111_BD_Int2_XIII.xyz
6.9 kB
111_BD_Int2_XVI.xyz
8.9 kB
112_BD_Int2_XIII.xyz
8.5 kB
112_BD_Int2_XVI.xyz
8.9 kB
113_BD_Int2_XIII.xyz
8.0 kB
113_BD_Int2_XVI.xyz
8.8 kB
114_BD_Int2_XIII.xyz
6.2 kB
114_BD_Int2_XVI.xyz
9.2 kB
115_BD_Int2_XIII.xyz
8.7 kB
115_BD_Int2_XVI.xyz
9.0 kB
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8.8 kB
116_BD_Int2_XVI.xyz
8.7 kB
117_BD_Int2_XIII.xyz
8.8 kB
117_BD_Int2_XVI.xyz
8.9 kB
118_BD_Int2_XIII.xyz
8.6 kB
118_BD_Int2_XVI.xyz
9.2 kB
119_BD_Int2_XIII.xyz
8.6 kB
119_BD_Int2_XVI.xyz
6.8 kB
11_BD_Int2_I.xyz
6.1 kB
11_BD_Int2_II.xyz
6.7 kB
11_BD_Int2_III.xyz
6.0 kB
11_BD_Int2_IV.xyz
5.9 kB
11_BD_Int2_I_Br.xyz
5.6 kB
11_BD_Int2_V.xyz
6.3 kB
11_BD_Int2_VII.xyz
7.3 kB
11_BD_Int2_X.xyz
7.3 kB
11_BD_Int2_XII.xyz
6.3 kB
11_BD_Int2_XIII.xyz
8.5 kB
11_BD_Int2_XIV.xyz
6.9 kB
11_BD_Int2_XVI.xyz
7.1 kB
120_BD_Int2_XIII.xyz
8.6 kB
120_BD_Int2_XVI.xyz
7.0 kB
121_BD_Int2_XIII.xyz
8.7 kB
121_BD_Int2_XVI.xyz
7.3 kB
122_BD_Int2_XIII.xyz
8.7 kB
122_BD_Int2_XVI.xyz
7.3 kB
123_BD_Int2_XIII.xyz
8.7 kB
123_BD_Int2_XVI.xyz
7.2 kB
124_BD_Int2_XIII.xyz
8.4 kB
124_BD_Int2_XVI.xyz
7.6 kB
125_BD_Int2_XIII.xyz
8.7 kB
125_BD_Int2_XVI.xyz
7.4 kB
126_BD_Int2_XIII.xyz
8.7 kB
126_BD_Int2_XVI.xyz
7.1 kB
127_BD_Int2_XIII.xyz
9.1 kB
127_BD_Int2_XVI.xyz
7.3 kB
128_BD_Int2_XIII.xyz
8.9 kB
128_BD_Int2_XVI.xyz
7.6 kB
129_BD_Int2_XIII.xyz
9.3 kB
12_BD_Int2_I.xyz
6.3 kB
12_BD_Int2_II.xyz
6.9 kB
12_BD_Int2_III.xyz
6.3 kB
12_BD_Int2_IV.xyz
6.2 kB
12_BD_Int2_I_Br.xyz
6.0 kB
12_BD_Int2_V.xyz
6.7 kB
12_BD_Int2_VII.xyz
7.6 kB
12_BD_Int2_X.xyz
7.7 kB
12_BD_Int2_XII.xyz
6.7 kB
12_BD_Int2_XIII.xyz
10.1 kB
12_BD_Int2_XIV.xyz
7.1 kB
12_BD_Int2_XVI.xyz
6.7 kB
130_BD_Int2_XIII.xyz
8.6 kB
131_BD_Int2_XIII.xyz
8.8 kB
132_BD_Int2_XIII.xyz
8.7 kB
133_BD_Int2_XIII.xyz
8.2 kB
134_BD_Int2_XIII.xyz
8.6 kB
135_BD_Int2_XIII.xyz
8.6 kB
136_BD_Int2_XIII.xyz
8.8 kB
137_BD_Int2_XIII.xyz
8.2 kB
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8.5 kB
139_BD_Int2_XIII.xyz
8.7 kB
13_BD_Int2_I.xyz
6.7 kB
13_BD_Int2_II.xyz
7.2 kB
13_BD_Int2_III.xyz
5.1 kB
13_BD_Int2_I_Br.xyz
6.5 kB
13_BD_Int2_VII.xyz
6.5 kB
13_BD_Int2_X.xyz
7.5 kB
13_BD_Int2_XII.xyz
6.8 kB
13_BD_Int2_XIII.xyz
9.7 kB
13_BD_Int2_XIV.xyz
7.4 kB
13_BD_Int2_XVI.xyz
6.7 kB
140_BD_Int2_XIII.xyz
8.8 kB
141_BD_Int2_XIII.xyz
8.1 kB
142_BD_Int2_XIII.xyz
8.6 kB
14_BD_Int2_I.xyz
5.6 kB
14_BD_Int2_II.xyz
6.3 kB
14_BD_Int2_III.xyz
5.1 kB
14_BD_Int2_I_Br.xyz
6.7 kB
14_BD_Int2_X.xyz
7.2 kB
14_BD_Int2_XII.xyz
6.2 kB
14_BD_Int2_XIII.xyz
7.5 kB
14_BD_Int2_XVI.xyz
6.7 kB
15_BD_Int2_I.xyz
5.6 kB
15_BD_Int2_II.xyz
6.3 kB
15_BD_Int2_III.xyz
5.1 kB
15_BD_Int2_I_Br.xyz
6.7 kB
15_BD_Int2_X.xyz
7.2 kB
15_BD_Int2_XII.xyz
6.2 kB
15_BD_Int2_XIII.xyz
7.2 kB
15_BD_Int2_XVI.xyz
6.8 kB
16_BD_Int2_I.xyz
6.0 kB
16_BD_Int2_II.xyz
6.5 kB
16_BD_Int2_III.xyz
5.9 kB
16_BD_Int2_I_Br.xyz
6.7 kB
16_BD_Int2_X.xyz
7.4 kB
16_BD_Int2_XII.xyz
6.6 kB
16_BD_Int2_XIII.xyz
7.9 kB
16_BD_Int2_XVI.xyz
6.8 kB
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5.8 kB
17_BD_Int2_II.xyz
6.8 kB
17_BD_Int2_III.xyz
5.9 kB
17_BD_Int2_VII.xyz
6.5 kB
17_BD_Int2_X.xyz
7.7 kB
17_BD_Int2_XII.xyz
7.2 kB
17_BD_Int2_XIII.xyz
7.9 kB
17_BD_Int2_XVI.xyz
7.1 kB
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6.1 kB
18_BD_Int2_II.xyz
7.5 kB
18_BD_Int2_III.xyz
5.9 kB
18_BD_Int2_VII.xyz
6.5 kB
18_BD_Int2_XII.xyz
5.8 kB
18_BD_Int2_XIII.xyz
7.8 kB
18_BD_Int2_XVI.xyz
6.7 kB
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6.8 kB
19_BD_Int2_II.xyz
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5.9 kB
19_BD_Int2_VII.xyz
6.5 kB
19_BD_Int2_X.xyz
7.5 kB
19_BD_Int2_XII.xyz
7.2 kB
19_BD_Int2_XIII.xyz
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6.9 kB
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1_BD_Int2_II.xyz
6.5 kB
1_BD_Int2_III.xyz
5.5 kB
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1_BD_Int2_IV.xyz
5.5 kB
1_BD_Int2_I_Br.xyz
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1_BD_Int2_V.xyz
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1_BD_Int2_VIII.xyz
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1_BD_Int2_V_Br.xyz
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1_BD_Int2_X.xyz
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1_BD_Int2_XI.xyz
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1_BD_Int2_XII.xyz
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1_BD_Int2_XIII.xyz
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1_BD_Int2_XIV.xyz
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1_BD_Int2_XV.xyz
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1_BD_Int2_XVI.xyz
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20_BD_Int2_X.xyz
7.5 kB
20_BD_Int2_XII.xyz
7.4 kB
20_BD_Int2_XIII.xyz
7.7 kB
20_BD_Int2_XVI.xyz
6.9 kB
21_BD_Int2_I.xyz
6.0 kB
21_BD_Int2_II.xyz
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21_BD_Int2_III.xyz
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21_BD_Int2_VII.xyz
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21_BD_Int2_X.xyz
7.3 kB
21_BD_Int2_XII.xyz
7.2 kB
21_BD_Int2_XIII.xyz
6.7 kB
21_BD_Int2_XVI.xyz
7.0 kB
22_BD_Int2_I.xyz
6.3 kB
22_BD_Int2_II.xyz
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22_BD_Int2_III.xyz
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6.4 kB
22_BD_Int2_X.xyz
7.5 kB
22_BD_Int2_XII.xyz
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22_BD_Int2_XIII.xyz
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22_BD_Int2_XVI.xyz
6.6 kB
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23_BD_Int2_II.xyz
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23_BD_Int2_X.xyz
7.4 kB
23_BD_Int2_XII.xyz
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8.6 kB
23_BD_Int2_XVI.xyz
6.5 kB
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5.8 kB
24_BD_Int2_II.xyz
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24_BD_Int2_III.xyz
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24_BD_Int2_VII.xyz
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24_BD_Int2_X.xyz
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24_BD_Int2_XII.xyz
8.3 kB
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6.3 kB
24_BD_Int2_XVI.xyz
7.0 kB
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25_BD_Int2_II.xyz
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25_BD_Int2_III.xyz
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25_BD_Int2_XII.xyz
8.1 kB
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25_BD_Int2_XVI.xyz
6.7 kB
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6.0 kB
26_BD_Int2_II.xyz
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26_BD_Int2_X.xyz
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26_BD_Int2_XII.xyz
7.5 kB
26_BD_Int2_XIII.xyz
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26_BD_Int2_XVI.xyz
7.1 kB
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6.3 kB
27_BD_Int2_II.xyz
6.0 kB
27_BD_Int2_III.xyz
5.9 kB
27_BD_Int2_VII.xyz
5.9 kB
27_BD_Int2_X.xyz
7.8 kB
27_BD_Int2_XII.xyz
8.2 kB
27_BD_Int2_XIII.xyz
8.3 kB
27_BD_Int2_XVI.xyz
6.9 kB
28_BD_Int2_I.xyz
6.7 kB
28_BD_Int2_II.xyz
6.0 kB
28_BD_Int2_III.xyz
6.0 kB
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5.8 kB
28_BD_Int2_X.xyz
7.8 kB
28_BD_Int2_XII.xyz
7.1 kB
28_BD_Int2_XIII.xyz
8.4 kB
28_BD_Int2_XVI.xyz
6.7 kB
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6.6 kB
29_BD_Int2_II.xyz
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29_BD_Int2_XII.xyz
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2_BD_Int2_II.xyz
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2_BD_Int2_IV.xyz
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2_BD_Int2_VIII.xyz
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2_BD_Int2_XVI.xyz
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35_BD_Int2_X.xyz
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35_BD_Int2_XIII.xyz
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6.6 kB
36_BD_Int2_I.xyz
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8.5 kB
36_BD_Int2_XIII.xyz
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36_BD_Int2_XVI.xyz
6.6 kB
37_BD_Int2_I.xyz
7.2 kB
37_BD_Int2_II.xyz
6.2 kB
37_BD_Int2_VII.xyz
5.9 kB
37_BD_Int2_X.xyz
7.6 kB
37_BD_Int2_XII.xyz
7.2 kB
37_BD_Int2_XIII.xyz
8.3 kB
37_BD_Int2_XVI.xyz
6.9 kB
38_BD_Int2_I.xyz
6.8 kB
38_BD_Int2_II.xyz
6.4 kB
38_BD_Int2_VII.xyz
5.8 kB
38_BD_Int2_X.xyz
7.6 kB
38_BD_Int2_XII.xyz
7.4 kB
38_BD_Int2_XIII.xyz
8.6 kB
38_BD_Int2_XVI.xyz
6.7 kB
39_BD_Int2_I.xyz
6.8 kB
39_BD_Int2_II.xyz
6.7 kB
39_BD_Int2_VII.xyz
5.8 kB
39_BD_Int2_X.xyz
7.6 kB
39_BD_Int2_XII.xyz
7.2 kB
39_BD_Int2_XIII.xyz
6.4 kB
3_BD_Int2_I.xyz
6.1 kB
3_BD_Int2_II.xyz
6.6 kB
3_BD_Int2_III.xyz
6.0 kB
3_BD_Int2_IV.xyz
6.0 kB
3_BD_Int2_I_Br.xyz
6.9 kB
3_BD_Int2_V.xyz
6.4 kB
3_BD_Int2_VII.xyz
7.3 kB
3_BD_Int2_VIII.xyz
6.8 kB
3_BD_Int2_VI_Br.xyz
7.7 kB
3_BD_Int2_X.xyz
7.3 kB
3_BD_Int2_XII.xyz
6.0 kB
3_BD_Int2_XIII.xyz
6.7 kB
3_BD_Int2_XIV.xyz
7.9 kB
3_BD_Int2_XV.xyz
6.7 kB
3_BD_Int2_XVI.xyz
6.7 kB
3_BD_Int2_XVII.xyz
12.1 kB
40_BD_Int2_I.xyz
7.0 kB
40_BD_Int2_II.xyz
6.6 kB
40_BD_Int2_VII.xyz
5.9 kB
40_BD_Int2_X.xyz
7.2 kB
40_BD_Int2_XII.xyz
6.8 kB
40_BD_Int2_XVI.xyz
6.4 kB
41_BD_Int2_I.xyz
7.4 kB
41_BD_Int2_II.xyz
6.5 kB
41_BD_Int2_VII.xyz
5.9 kB
41_BD_Int2_X.xyz
7.7 kB
41_BD_Int2_XII.xyz
6.3 kB
41_BD_Int2_XVI.xyz
6.6 kB
42_BD_Int2_I.xyz
6.2 kB
42_BD_Int2_II.xyz
6.7 kB
42_BD_Int2_VII.xyz
5.9 kB
42_BD_Int2_X.xyz
7.6 kB
42_BD_Int2_XII.xyz
6.1 kB
42_BD_Int2_XVI.xyz
6.9 kB
43_BD_Int2_I.xyz
5.5 kB
43_BD_Int2_II.xyz
7.0 kB
43_BD_Int2_VII.xyz
6.0 kB
43_BD_Int2_X.xyz
7.6 kB
43_BD_Int2_XII.xyz
6.8 kB
43_BD_Int2_XVI.xyz
5.5 kB
44_BD_Int2_I.xyz
5.9 kB
44_BD_Int2_II.xyz
7.7 kB
44_BD_Int2_VII.xyz
6.2 kB
44_BD_Int2_X.xyz
7.3 kB
44_BD_Int2_XII.xyz
6.8 kB
44_BD_Int2_XVI.xyz
5.7 kB
45_BD_Int2_I.xyz
4.9 kB
45_BD_Int2_II.xyz
6.9 kB
45_BD_Int2_VII.xyz
6.3 kB
45_BD_Int2_X.xyz
7.2 kB
45_BD_Int2_XII.xyz
6.5 kB
45_BD_Int2_XVI.xyz
6.0 kB
46_BD_Int2_I.xyz
4.9 kB
46_BD_Int2_II.xyz
6.9 kB
46_BD_Int2_VII.xyz
6.4 kB
46_BD_Int2_X.xyz
7.1 kB
46_BD_Int2_XII.xyz
7.1 kB
46_BD_Int2_XVI.xyz
6.0 kB
47_BD_Int2_I.xyz
5.2 kB
47_BD_Int2_II.xyz
7.3 kB
47_BD_Int2_VII.xyz
6.0 kB
47_BD_Int2_X.xyz
7.2 kB
47_BD_Int2_XVI.xyz
5.9 kB
48_BD_Int2_I.xyz
5.3 kB
48_BD_Int2_II.xyz
7.1 kB
48_BD_Int2_VII.xyz
5.9 kB
48_BD_Int2_X.xyz
7.1 kB
48_BD_Int2_XVI.xyz
6.3 kB
49_BD_Int2_I.xyz
5.5 kB
49_BD_Int2_II.xyz
6.7 kB
49_BD_Int2_VII.xyz
6.2 kB
49_BD_Int2_X.xyz
7.6 kB
49_BD_Int2_XVI.xyz
6.1 kB
4_BD_Int2_I.xyz
6.4 kB
4_BD_Int2_II.xyz
6.9 kB
4_BD_Int2_III.xyz
6.7 kB
4_BD_Int2_IV.xyz
6.7 kB
4_BD_Int2_I_Br.xyz
6.7 kB
4_BD_Int2_V.xyz
7.1 kB
4_BD_Int2_VII.xyz
8.0 kB
4_BD_Int2_VIII.xyz
6.8 kB
4_BD_Int2_VI_Br.xyz
7.2 kB
4_BD_Int2_X.xyz
7.3 kB
4_BD_Int2_XII.xyz
6.3 kB
4_BD_Int2_XIII.xyz
7.4 kB
4_BD_Int2_XIV.xyz
6.7 kB
4_BD_Int2_XV.xyz
6.7 kB
4_BD_Int2_XVI.xyz
6.7 kB
4_BD_Int2_XVII.xyz
12.0 kB
50_BD_Int2_I.xyz
5.7 kB
50_BD_Int2_II.xyz
6.7 kB
50_BD_Int2_VII.xyz
6.7 kB
50_BD_Int2_X.xyz
7.5 kB
50_BD_Int2_XIII.xyz
6.7 kB
50_BD_Int2_XVI.xyz
5.8 kB
51_BD_Int2_I.xyz
6.0 kB
51_BD_Int2_II.xyz
6.9 kB
51_BD_Int2_VII.xyz
6.6 kB
51_BD_Int2_X.xyz
7.0 kB
51_BD_Int2_XIII.xyz
6.6 kB
51_BD_Int2_XVI.xyz
6.0 kB
52_BD_Int2_I.xyz
6.1 kB
52_BD_Int2_II.xyz
7.3 kB
52_BD_Int2_VII.xyz
6.2 kB
52_BD_Int2_X.xyz
7.3 kB
52_BD_Int2_XIII.xyz
6.8 kB
52_BD_Int2_XVI.xyz
6.3 kB
53_BD_Int2_I.xyz
5.5 kB
53_BD_Int2_II.xyz
5.3 kB
53_BD_Int2_VII.xyz
6.3 kB
53_BD_Int2_X.xyz
6.8 kB
53_BD_Int2_XIII.xyz
6.8 kB
53_BD_Int2_XVI.xyz
6.2 kB
54_BD_Int2_I.xyz
5.6 kB
54_BD_Int2_II.xyz
5.6 kB
54_BD_Int2_VII.xyz
6.5 kB
54_BD_Int2_XIII.xyz
6.8 kB
54_BD_Int2_XVI.xyz
6.3 kB
55_BD_Int2_I.xyz
6.2 kB
55_BD_Int2_II.xyz
5.6 kB
55_BD_Int2_VII.xyz
6.7 kB
55_BD_Int2_XIII.xyz
6.5 kB
55_BD_Int2_XVI.xyz
6.7 kB
56_BD_Int2_I.xyz
5.6 kB
56_BD_Int2_VII.xyz
6.2 kB
56_BD_Int2_XIII.xyz
8.1 kB
56_BD_Int2_XVI.xyz
6.6 kB
57_BD_Int2_I.xyz
5.8 kB
57_BD_Int2_VII.xyz
6.4 kB
57_BD_Int2_XIII.xyz
8.2 kB
57_BD_Int2_XVI.xyz
6.6 kB
58_BD_Int2_I.xyz
5.5 kB
58_BD_Int2_VII.xyz
6.2 kB
58_BD_Int2_XIII.xyz
8.6 kB
58_BD_Int2_XVI.xyz
6.9 kB
59_BD_Int2_I.xyz
6.2 kB
59_BD_Int2_VII.xyz
6.6 kB
59_BD_Int2_XIII.xyz
8.5 kB
59_BD_Int2_XVI.xyz
6.7 kB
5_BD_Int2_I.xyz
7.1 kB
5_BD_Int2_II.xyz
7.6 kB
5_BD_Int2_III.xyz
6.0 kB
5_BD_Int2_IV.xyz
5.9 kB
5_BD_Int2_I_Br.xyz
6.6 kB
5_BD_Int2_V.xyz
6.3 kB
5_BD_Int2_VII.xyz
7.3 kB
5_BD_Int2_VIII.xyz
7.1 kB
5_BD_Int2_VI_Br.xyz
7.4 kB
5_BD_Int2_X.xyz
7.0 kB
5_BD_Int2_XII.xyz
6.5 kB
5_BD_Int2_XIII.xyz
9.0 kB
5_BD_Int2_XIV.xyz
6.8 kB
5_BD_Int2_XV.xyz
6.6 kB
5_BD_Int2_XVI.xyz
6.7 kB
5_BD_Int2_XVII.xyz
12.4 kB
60_BD_Int2_I.xyz
6.1 kB
60_BD_Int2_VII.xyz
6.9 kB
60_BD_Int2_XIII.xyz
8.5 kB
60_BD_Int2_XVI.xyz
6.4 kB
61_BD_Int2_I.xyz
5.6 kB
61_BD_Int2_VII.xyz
7.2 kB
61_BD_Int2_XIII.xyz
8.8 kB
61_BD_Int2_XVI.xyz
6.4 kB
62_BD_Int2_I.xyz
5.6 kB
62_BD_Int2_VII.xyz
6.8 kB
62_BD_Int2_XIII.xyz
8.6 kB
62_BD_Int2_XVI.xyz
6.6 kB
63_BD_Int2_I.xyz
5.6 kB
63_BD_Int2_VII.xyz
6.3 kB
63_BD_Int2_XIII.xyz
8.3 kB
63_BD_Int2_XVI.xyz
6.9 kB
64_BD_Int2_I.xyz
5.6 kB
64_BD_Int2_VII.xyz
6.2 kB
64_BD_Int2_XIII.xyz
8.5 kB
64_BD_Int2_XVI.xyz
6.8 kB
65_BD_Int2_I.xyz
5.6 kB
65_BD_Int2_VII.xyz
6.1 kB
65_BD_Int2_XIII.xyz
8.8 kB
65_BD_Int2_XVI.xyz
7.0 kB
66_BD_Int2_I.xyz
5.9 kB
66_BD_Int2_VII.xyz
6.2 kB
66_BD_Int2_XIII.xyz
6.2 kB
66_BD_Int2_XVI.xyz
7.3 kB
67_BD_Int2_I.xyz
5.6 kB
67_BD_Int2_VII.xyz
6.1 kB
67_BD_Int2_XIII.xyz
6.4 kB
67_BD_Int2_XVI.xyz
7.3 kB
68_BD_Int2_I.xyz
5.6 kB
68_BD_Int2_VII.xyz
5.9 kB
68_BD_Int2_XIII.xyz
6.7 kB
68_BD_Int2_XVI.xyz
7.2 kB
69_BD_Int2_I.xyz
5.6 kB
69_BD_Int2_XIII.xyz
6.7 kB
69_BD_Int2_XVI.xyz
7.6 kB
6_BD_Int2_I.xyz
6.3 kB
6_BD_Int2_II.xyz
6.9 kB
6_BD_Int2_III.xyz
5.9 kB
6_BD_Int2_IV.xyz
5.9 kB
6_BD_Int2_I_Br.xyz
6.5 kB
6_BD_Int2_V.xyz
6.3 kB
6_BD_Int2_VII.xyz
7.2 kB
6_BD_Int2_VIII.xyz
6.9 kB
6_BD_Int2_VI_Br.xyz
7.8 kB
6_BD_Int2_X.xyz
6.9 kB
6_BD_Int2_XII.xyz
5.9 kB
6_BD_Int2_XIII.xyz
8.6 kB
6_BD_Int2_XIV.xyz
7.1 kB
6_BD_Int2_XV.xyz
7.0 kB
6_BD_Int2_XVI.xyz
6.6 kB
6_BD_Int2_XVII.xyz
12.2 kB
70_BD_Int2_I.xyz
5.6 kB
70_BD_Int2_XIII.xyz
6.6 kB
70_BD_Int2_XVI.xyz
7.4 kB
71_BD_Int2_I.xyz
5.6 kB
71_BD_Int2_XIII.xyz
7.0 kB
71_BD_Int2_XVI.xyz
7.1 kB
72_BD_Int2_XIII.xyz
6.8 kB
72_BD_Int2_XVI.xyz
7.1 kB
73_BD_Int2_I.xyz
5.9 kB
73_BD_Int2_XIII.xyz
6.5 kB
73_BD_Int2_XVI.xyz
7.3 kB
74_BD_Int2_I.xyz
5.9 kB
74_BD_Int2_XIII.xyz
6.5 kB
74_BD_Int2_XVI.xyz
7.6 kB
75_BD_Int2_I.xyz
5.6 kB
75_BD_Int2_XIII.xyz
6.7 kB
75_BD_Int2_XVI.xyz
8.0 kB
76_BD_Int2_I.xyz
5.9 kB
76_BD_Int2_XIII.xyz
7.0 kB
76_BD_Int2_XVI.xyz
8.2 kB
77_BD_Int2_I.xyz
5.7 kB
77_BD_Int2_XIII.xyz
6.2 kB
77_BD_Int2_XVI.xyz
8.5 kB
78_BD_Int2_I.xyz
5.4 kB
78_BD_Int2_XIII.xyz
6.4 kB
78_BD_Int2_XVI.xyz
8.5 kB
79_BD_Int2_I.xyz
5.8 kB
79_BD_Int2_XIII.xyz
6.7 kB
79_BD_Int2_XVI.xyz
8.4 kB
7_BD_Int2_I.xyz
6.3 kB
7_BD_Int2_II.xyz
6.8 kB
7_BD_Int2_III.xyz
6.3 kB
7_BD_Int2_IV.xyz
6.2 kB
7_BD_Int2_I_Br.xyz
6.6 kB
7_BD_Int2_V.xyz
6.7 kB
7_BD_Int2_VII.xyz
7.6 kB
7_BD_Int2_VIII.xyz
7.1 kB
7_BD_Int2_VI_Br.xyz
7.5 kB
7_BD_Int2_X.xyz
7.1 kB
7_BD_Int2_XII.xyz
6.2 kB
7_BD_Int2_XIII.xyz
6.1 kB
7_BD_Int2_XIV.xyz
7.1 kB
7_BD_Int2_XV.xyz
6.8 kB
7_BD_Int2_XVI.xyz
6.5 kB
7_BD_Int2_XVII.xyz
11.9 kB
80_BD_Int2_I.xyz
5.9 kB
80_BD_Int2_XIII.xyz
6.6 kB
80_BD_Int2_XVI.xyz
8.8 kB
81_BD_Int2_I.xyz
6.5 kB
81_BD_Int2_XIII.xyz
7.0 kB
81_BD_Int2_XVI.xyz
8.6 kB
82_BD_Int2_XIII.xyz
6.8 kB
82_BD_Int2_XVI.xyz
8.2 kB
83_BD_Int2_XIII.xyz
6.5 kB
83_BD_Int2_XVI.xyz
8.2 kB
84_BD_Int2_XIII.xyz
6.5 kB
84_BD_Int2_XVI.xyz
8.5 kB
85_BD_Int2_XIII.xyz
6.7 kB
85_BD_Int2_XVI.xyz
8.8 kB
86_BD_Int2_XIII.xyz
7.0 kB
86_BD_Int2_XVI.xyz
6.2 kB
87_BD_Int2_XIII.xyz
8.6 kB
87_BD_Int2_XVI.xyz
6.3 kB
88_BD_Int2_XIII.xyz
8.8 kB
89_BD_Int2_XIII.xyz
9.1 kB
89_BD_Int2_XVI.xyz
6.7 kB
8_BD_Int2_I.xyz
6.7 kB
8_BD_Int2_II.xyz
7.2 kB
8_BD_Int2_III.xyz
6.1 kB
8_BD_Int2_IV.xyz
6.0 kB
8_BD_Int2_I_Br.xyz
6.4 kB
8_BD_Int2_V.xyz
6.5 kB
8_BD_Int2_VII.xyz
7.4 kB
8_BD_Int2_VIII.xyz
7.6 kB
8_BD_Int2_VI_Br.xyz
7.5 kB
8_BD_Int2_X.xyz
7.4 kB
8_BD_Int2_XII.xyz
6.5 kB
8_BD_Int2_XIII.xyz
7.4 kB
8_BD_Int2_XIV.xyz
7.4 kB
8_BD_Int2_XV.xyz
6.5 kB
8_BD_Int2_XVI.xyz
6.5 kB
8_BD_Int2_XVII.xyz
11.9 kB
90_BD_Int2_XIII.xyz
9.0 kB
90_BD_Int2_XVI.xyz
6.6 kB
91_BD_Int2_XIII.xyz
9.4 kB
91_BD_Int2_XVI.xyz
6.6 kB
92_BD_Int2_XIII.xyz
9.2 kB
92_BD_Int2_XVI.xyz
6.9 kB
93_BD_Int2_XIII.xyz
8.8 kB
93_BD_Int2_XVI.xyz
6.7 kB
94_BD_Int2_XIII.xyz
8.8 kB
94_BD_Int2_XVI.xyz
6.4 kB
95_BD_Int2_XIII.xyz
9.1 kB
95_BD_Int2_XVI.xyz
6.4 kB
96_BD_Int2_XIII.xyz
9.4 kB
96_BD_Int2_XVI.xyz
6.6 kB
97_BD_Int2_XIII.xyz
10.8 kB
97_BD_Int2_XVI.xyz
6.9 kB
98_BD_Int2_XIII.xyz
10.9 kB
98_BD_Int2_XVI.xyz
5.8 kB
99_BD_Int2_XIII.xyz
11.3 kB
99_BD_Int2_XVI.xyz
5.9 kB
9_BD_Int2_I.xyz
6.5 kB
9_BD_Int2_II.xyz
7.0 kB
9_BD_Int2_III.xyz
5.8 kB
9_BD_Int2_IV.xyz
5.7 kB
9_BD_Int2_I_Br.xyz
6.1 kB
9_BD_Int2_V.xyz
6.1 kB
9_BD_Int2_VII.xyz
7.1 kB
9_BD_Int2_VIII.xyz
7.4 kB
9_BD_Int2_X.xyz
8.1 kB
9_BD_Int2_XII.xyz
6.3 kB
9_BD_Int2_XIII.xyz
8.3 kB
9_BD_Int2_XIV.xyz
7.2 kB
9_BD_Int2_XV.xyz
6.7 kB
9_BD_Int2_XVI.xyz
6.7 kB
9_BD_Int2_XVII.xyz
12.1 kB
Pictet-Spengler_Database_SRS
Int1
Int1B
Int2
Int3
Products
TS1
TS2
TS3
Pictet-Spengler_Database_SubA
SubA1.xyz
1.4 kB
SubA10.xyz
2.2 kB
SubA11.xyz
1.9 kB
SubA12.xyz
1.5 kB
SubA13.xyz
2.1 kB
SubA14.xyz
3.2 kB
SubA15.xyz
2.4 kB
SubA16.xyz
2.3 kB
SubA17.xyz
2.2 kB
SubA18.xyz
2.2 kB
SubA19.xyz
2.4 kB
SubA2.xyz
2.1 kB
SubA20.xyz
2.7 kB
SubA21.xyz
2.6 kB
SubA22.xyz
2.4 kB
SubA23.xyz
1.4 kB
SubA24.xyz
1.4 kB
SubA25.xyz
1.5 kB
SubA26.xyz
1.5 kB
SubA27.xyz
1.5 kB
SubA28.xyz
1.4 kB
SubA29.xyz
1.5 kB
SubA3.xyz
2.1 kB
SubA30.xyz
2.4 kB
SubA31.xyz
2.4 kB
SubA32.xyz
2.3 kB
SubA33.xyz
2.2 kB
SubA4.xyz
1.4 kB
SubA5.xyz
2.3 kB
SubA6.xyz
1.4 kB
SubA7.xyz
1.6 kB
SubA8.xyz
1.4 kB
SubA9.xyz
1.6 kB
Pictet-Spengler_Database_SubB
SubB1.xyz
993 Bytes
SubB10.xyz
1.0 kB
SubB100.xyz
1.3 kB
SubB101.xyz
1.7 kB
SubB102.xyz
941 Bytes
SubB103.xyz
2.0 kB
SubB104.xyz
2.3 kB
SubB105.xyz
1.9 kB
SubB106.xyz
1.4 kB
SubB107.xyz
1.3 kB
SubB108.xyz
1.2 kB
SubB109.xyz
1.3 kB
SubB11.xyz
778 Bytes
SubB110.xyz
833 Bytes
SubB111.xyz
779 Bytes
SubB112.xyz
1.1 kB
SubB113.xyz
1.3 kB
SubB114.xyz
725 Bytes
SubB115.xyz
779 Bytes
SubB116.xyz
779 Bytes
SubB117.xyz
779 Bytes
SubB118.xyz
779 Bytes
SubB119.xyz
1.2 kB
SubB12.xyz
1.4 kB
SubB120.xyz
1.2 kB
SubB121.xyz
995 Bytes
SubB122.xyz
1.1 kB
SubB123.xyz
995 Bytes
SubB124.xyz
833 Bytes
SubB125.xyz
1.2 kB
SubB126.xyz
671 Bytes
SubB127.xyz
995 Bytes
SubB128.xyz
1.5 kB
SubB129.xyz
1.2 kB
SubB13.xyz
1.2 kB
SubB130.xyz
834 Bytes
SubB131.xyz
834 Bytes
SubB132.xyz
833 Bytes
SubB133.xyz
833 Bytes
SubB134.xyz
941 Bytes
SubB135.xyz
995 Bytes
SubB136.xyz
2.7 kB
SubB137.xyz
1.2 kB
SubB138.xyz
834 Bytes
SubB139.xyz
1.2 kB
SubB14.xyz
832 Bytes
SubB140.xyz
1.3 kB
SubB141.xyz
1.4 kB
SubB142.xyz
1.5 kB
SubB143.xyz
1.1 kB
SubB144.xyz
1.4 kB
SubB145.xyz
1.4 kB
SubB146.xyz
1.8 kB
SubB147.xyz
1.6 kB
SubB148.xyz
941 Bytes
SubB149.xyz
1.3 kB
SubB15.xyz
940 Bytes
SubB150.xyz
1.3 kB
SubB151.xyz
1.5 kB
SubB152.xyz
941 Bytes
SubB153.xyz
1.2 kB
SubB154.xyz
1.4 kB
SubB155.xyz
1.5 kB
SubB156.xyz
1.3 kB
SubB157.xyz
833 Bytes
SubB158.xyz
1.0 kB
SubB159.xyz
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__MACOSX
Generality_Genetic_Optimization
._.DS_Store
120 Bytes
._Pictet-Spengler_Database_DeltaDeltaG.csv
244 Bytes
._Pictet-Spengler_Database_DeltaG_Int2.csv
244 Bytes
._Pictet-Spengler_Database_DeltaG_Int2_Gibbs_Free_Energies.csv
344 Bytes
._Pictet-Spengler_Database_SRS_Gibbs_Free_Energies.csv
344 Bytes
._Pictet-Spengler_Database_Yield.csv
344 Bytes
._Pictet-Spengler_Database_tSNE.csv
344 Bytes
._README.txt
176 Bytes
._Substrate_Scope_Combinatorial_tSNE.csv
344 Bytes
._Substrate_Scope_GPS_tSNE.csv
331 Bytes