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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 authored 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
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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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