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Merge pull request #2 from BradLarson/swift
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Complete rewrite in Swift, SwiftUI, and Metal
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@BradLarson
BradLarson committed Aug 2, 2023
2 parents 2584c8d + 005ead8 commit 5049d42
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1 change: 0 additions & 1 deletion .gitignore
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# Exclude the build directory
build/*
examples/FilterShowcase/build*

# Exclude temp nibs and swap files
*~.nib
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0 3QE5.pdb.gz → BuiltInMolecules/3QE5.pdb.gz
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0 1EVE.pdb.gz → BuiltInMolecules/Acetylcholinesterase.pdb.gz
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168 changes: 168 additions & 0 deletions BuiltInMolecules/Buckminsterfullerene.sdf
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60C
-OEChem-06302317153D

60 90 0 0 0 0 0 0 0999 V2000
12.6860 29.1150 18.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0630 28.4270 17.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9260 28.2820 16.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8240 30.6410 19.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 31.5730 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0450 31.2900 19.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5660 30.0650 19.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3300 28.6850 17.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1930 29.6220 17.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8320 30.3100 18.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0460 28.3650 15.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3010 28.6070 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8500 31.3480 18.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9600 29.7010 15.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0460 29.0880 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2400 32.8630 19.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1060 32.6830 18.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0980 31.6680 18.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0100 32.2970 19.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5720 30.9350 14.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 31.6610 16.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1120 29.4460 13.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7020 29.7550 13.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5880 33.5860 19.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2330 33.8930 19.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4170 33.0230 16.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8840 33.5530 17.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2800 30.9990 13.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2170 31.6000 13.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1960 30.5730 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0650 30.4390 13.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1600 31.6450 16.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7790 32.3380 17.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0470 34.7390 17.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8730 34.5730 17.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9620 32.5310 15.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4900 32.0010 14.4070 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
9.8500 29.6270 16.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8490 28.9100 17.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3000 29.4170 18.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4410 28.7790 15.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3770 29.7360 15.4090 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
13.4290 35.0280 15.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
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37 43 1 0 0 0 0
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29 40 2 0 0 0 0
20 29 1 0 0 0 0
52 59 1 0 0 0 0
52 53 1 0 0 0 0
40 41 1 0 0 0 0
59 60 1 0 0 0 0
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36 37 1 0 0 0 0
14 15 2 0 0 0 0
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41 51 1 0 0 0 0
26 41 2 0 0 0 0
56 60 2 0 0 0 0
58 60 1 0 0 0 0
14 45 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
3 11 1 0 0 0 0
36 58 2 0 0 0 0
32 36 1 0 0 0 0
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35 51 1 0 0 0 0
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5 6 2 0 0 0 0
M END
> <OPENEYE_ISO_SMILES>
c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23

> <OPENEYE_INCHI>
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

> <OPENEYE_INCHIKEY>
XMWRBQBLMFGWIX-UHFFFAOYSA-N

> <FORMULA>
C60

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

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