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BradLarsonBradLarson
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Merge pull request #2 from BradLarson/swift
Complete rewrite in Swift, SwiftUI, and Metal
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‎.gitignore

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# Exclude the build directory
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build/*
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examples/FilterShowcase/build*
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# Exclude temp nibs and swap files
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*~.nib

‎1TRZ.pdb.gz

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‎57-download.png

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‎69-display.png

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‎3QE5.pdb.gz ‎BuiltInMolecules/3QE5.pdb.gz

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‎1EVE.pdb.gz ‎BuiltInMolecules/Acetylcholinesterase.pdb.gz

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‎BuiltInMolecules/Buckminsterfullerene.sdf

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60C
2+
-OEChem-06302317153D
3+
4+
60 90 0 0 0 0 0 0 0999 V2000
5+
12.6860 29.1150 18.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0630 28.4270 17.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.9260 28.2820 16.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8240 30.6410 19.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6890 31.5730 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0450 31.2900 19.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5660 30.0650 19.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.3300 28.6850 17.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1930 29.6220 17.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8320 30.3100 18.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0460 28.3650 15.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.3010 28.6070 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8500 31.3480 18.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9600 29.7010 15.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0460 29.0880 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2400 32.8630 19.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1060 32.6830 18.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0980 31.6680 18.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0100 32.2970 19.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5720 30.9350 14.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1740 31.6610 16.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1120 29.4460 13.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7020 29.7550 13.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5880 33.5860 19.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2330 33.8930 19.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4170 33.0230 16.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8840 33.5530 17.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2800 30.9990 13.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2170 31.6000 13.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1960 30.5730 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0650 30.4390 13.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1600 31.6450 16.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.7790 32.3380 17.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0470 34.7390 17.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8730 34.5730 17.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.9620 32.5310 15.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4900 32.0010 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6330 31.7230 13.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2640 32.0320 12.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4980 33.0190 14.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1080 33.7220 15.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7650 33.2550 13.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5320 32.6850 13.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3590 30.8050 17.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8500 29.6270 16.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8490 28.9100 17.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3000 29.4170 18.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4410 28.7790 15.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3770 29.7360 15.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8680 30.2900 16.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9940 34.6540 15.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.6380 34.1840 13.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2620 34.8740 15.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.3070 34.9440 17.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.2850 34.2610 18.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4290 35.0280 15.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3370 33.6420 17.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4610 33.7180 16.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0550 33.8720 14.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5200 34.4040 15.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
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38 39 2 0 0 0 0
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28 39 1 0 0 0 0
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39 42 1 0 0 0 0
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31 38 1 0 0 0 0
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38 43 1 0 0 0 0
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23 28 2 0 0 0 0
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28 29 1 0 0 0 0
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42 52 2 0 0 0 0
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40 42 1 0 0 0 0
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22 31 2 0 0 0 0
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30 31 1 0 0 0 0
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22 23 1 0 0 0 0
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15 23 1 0 0 0 0
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43 59 2 0 0 0 0
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37 43 1 0 0 0 0
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12 22 1 0 0 0 0
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29 40 2 0 0 0 0
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20 29 1 0 0 0 0
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52 59 1 0 0 0 0
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52 53 1 0 0 0 0
85+
40 41 1 0 0 0 0
86+
59 60 1 0 0 0 0
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30 37 2 0 0 0 0
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30 49 1 0 0 0 0
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36 37 1 0 0 0 0
90+
14 15 2 0 0 0 0
91+
11 15 1 0 0 0 0
92+
11 12 2 0 0 0 0
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12 48 1 0 0 0 0
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14 20 1 0 0 0 0
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20 21 2 0 0 0 0
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51 53 2 0 0 0 0
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53 56 1 0 0 0 0
98+
41 51 1 0 0 0 0
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26 41 2 0 0 0 0
100+
56 60 2 0 0 0 0
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58 60 1 0 0 0 0
102+
14 45 1 0 0 0 0
103+
48 49 2 0 0 0 0
104+
49 50 1 0 0 0 0
105+
3 11 1 0 0 0 0
106+
36 58 2 0 0 0 0
107+
32 36 1 0 0 0 0
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8 48 1 0 0 0 0
109+
35 51 1 0 0 0 0
110+
54 56 1 0 0 0 0
111+
57 58 1 0 0 0 0
112+
21 26 1 0 0 0 0
113+
21 44 1 0 0 0 0
114+
26 27 1 0 0 0 0
115+
32 50 2 0 0 0 0
116+
9 50 1 0 0 0 0
117+
32 33 1 0 0 0 0
118+
44 45 2 0 0 0 0
119+
45 46 1 0 0 0 0
120+
3 46 2 0 0 0 0
121+
2 3 1 0 0 0 0
122+
8 9 2 0 0 0 0
123+
2 8 1 0 0 0 0
124+
27 35 2 0 0 0 0
125+
34 35 1 0 0 0 0
126+
13 44 1 0 0 0 0
127+
34 54 2 0 0 0 0
128+
54 55 1 0 0 0 0
129+
17 27 1 0 0 0 0
130+
33 57 2 0 0 0 0
131+
55 57 1 0 0 0 0
132+
46 47 1 0 0 0 0
133+
9 10 1 0 0 0 0
134+
1 2 2 0 0 0 0
135+
18 33 1 0 0 0 0
136+
25 34 1 0 0 0 0
137+
24 55 2 0 0 0 0
138+
13 17 2 0 0 0 0
139+
4 13 1 0 0 0 0
140+
16 17 1 0 0 0 0
141+
1 47 1 0 0 0 0
142+
4 47 2 0 0 0 0
143+
10 18 1 0 0 0 0
144+
7 10 2 0 0 0 0
145+
1 7 1 0 0 0 0
146+
18 19 2 0 0 0 0
147+
24 25 1 0 0 0 0
148+
16 25 2 0 0 0 0
149+
19 24 1 0 0 0 0
150+
4 5 1 0 0 0 0
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5 16 1 0 0 0 0
152+
6 7 1 0 0 0 0
153+
6 19 1 0 0 0 0
154+
5 6 2 0 0 0 0
155+
M END
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> <OPENEYE_ISO_SMILES>
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c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23
158+
159+
> <OPENEYE_INCHI>
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InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
161+
162+
> <OPENEYE_INCHIKEY>
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XMWRBQBLMFGWIX-UHFFFAOYSA-N
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> <FORMULA>
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C60
167+
168+
$$$$

‎BuiltInMolecules/Caffeine.pdb

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COMPNDStr1
2+
REMARK [c]1([n+]([CH3])[c]([c]2([c]([n+]1[CH3])[n][cH][n+]2[CH3]))[O-])[O-]
3+
ATOM 1 C 1 -1.799 0.022 0.602
4+
ATOM 2 N 1 -1.586 -0.945 -0.363
5+
ATOM 3 C 1 -2.731 -1.654 -0.954
6+
ATOM 4 C 1 -0.301 -1.248 -0.776
7+
ATOM 5 C 1 0.789 -0.574 -0.214
8+
ATOM 6 C 1 0.563 0.404 0.763
9+
ATOM 7 N 1 -0.728 0.694 1.163
10+
ATOM 8 C 1 -0.964 1.720 2.189
11+
ATOM 9 N 1 1.752 0.896 1.139
12+
ATOM 10 C 1 2.729 0.287 0.454
13+
ATOM 11 N 1 2.158 -0.638 -0.400
14+
ATOM 12 C 1 2.871 -1.524 -1.331
15+
ATOM 13 O 1 -0.101 -2.186 -1.712
16+
ATOM 14 O 1 -3.048 0.309 0.996
17+
ATOM 15 H 1 3.786 0.485 0.553
18+
ATOM 16 H 1 -2.947 -2.544 -0.368
19+
ATOM 17 H 1 -2.491 -1.941 -1.976
20+
ATOM 18 H 1 -3.601 -1.000 -0.955
21+
ATOM 19 H 1 -1.088 2.689 1.711
22+
ATOM 20 H 1 -0.114 1.756 2.868
23+
ATOM 21 H 1 -1.864 1.473 2.748
24+
ATOM 22 H 1 2.981 -1.026 -2.293
25+
ATOM 23 H 1 2.305 -2.444 -1.462
26+
ATOM 24 H 1 3.855 -1.757 -0.929
27+
TER
28+
CONECT 1 2 7 14 0
29+
CONECT 2 1 3 4 0
30+
CONECT 3 2 16 17 18
31+
CONECT 4 2 5 13 0
32+
CONECT 5 4 6 11 0
33+
CONECT 6 5 7 9 0
34+
CONECT 7 1 6 8 0
35+
CONECT 8 7 19 20 21
36+
CONECT 9 6 10 0 0
37+
CONECT 10 9 11 15 0
38+
CONECT 11 5 10 12 0
39+
CONECT 12 11 22 23 24
40+
CONECT 13 4 0 0 0
41+
CONECT 14 1 0 0 0

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