metamolecular/mx — Issue #18: Fingerprinter hangs for larger molecule
Author: WolframT
Created: 2011-12-21 19:39:21+00:00
State: open

BitSet bs = fingerprinter.getFingerprint(molecule);

hangs and doesn't react anymore for me when applied to

1
2
3
186198 0 0 0 0 0 0 0999 V2000
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M END==

>
InChI=1/C72H90N24/c1-17-89(18-2)65-66(90(19-3)20-4)74-50-34-42-41(33-49(50)73-65)57-81-58(42)86-60-45-37-53-54(78-70(94(27-11)28-12)69(77-53)93(25-9)26-10)38-46(45)62(83-60)88-64-48-40-56-55(79-71(95(29-13)30-14)72(80-56)96(31-15)32-16)39-47(48)63(84-64)87-61-44-36-52-51(35-43(44)59(82-61)85-57)75-67(91(21-5)22-6)68(76-52)92(23-7)24-8/h33-40H,17-32H2,1-16H3,(H2,81,82,83,84,85,86,87,88)/f/h81-82H/b85-57-,85-59-,86-58-,86-60-,87-61-,87-63-,88-62-,88-64-

>
18.4

>
1290.778029

>
C72H90N24

>
1291.6458

>
CCN(CC)C1=NC2=CC3=C4NC(=C3C=C2N=C1N(CC)CC)N=C5C6=CC7=C(C=C6C(=N5)N=C8C9=CC1=C(C=C9C(=N8)N=C2C3=CC5=C(C=C3C(=N4)N2)N=C(C(=N5)N(CC)CC)N(CC)CC)N=C(C(=N1)N(CC)CC)N(CC)CC)N=C(C(=N7)N(CC)CC)N(CC)CC

>
CCN(CC)C1=NC2=CC3=C4NC(=C3C=C2N=C1N(CC)CC)N=C5C6=CC7=C(C=C6C(=N5)N=C8C9=CC1=C(C=C9C(=N8)N=C2C3=CC5=C(C=C3C(=N4)N2)N=C(C(=N5)N(CC)CC)N(CC)CC)N=C(C(=N1)N(CC)CC)N(CC)CC)N=C(C(=N7)N(CC)CC)N(CC)CC

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1290.778029

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$$$$