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k-ujihara / NCDK

The Chemistry Development Kit ported to .NET
https://kazuyaujihara.github.io/NCDK/
GNU Lesser General Public License v2.1
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AtomPairs2D Fingerprint fail #13

Closed ghost closed 5 years ago

ghost commented 5 years ago

Using NCDK Nuget Package 1.5.2 on .Net Core

Example 1

BuildMoleculeSimilarityAtomPairs2D Threw Exception:The given key '1_N_C' was not present in the dictionary. Stack: 0, File: , Method: Void ThrowKeyNotFoundExceptionT Stack: 1, File: , Method: TValue get_Item(TKey), Line Number Stack: 2, File: , Method: NCDK.Fingerprints.IBitFingerprint GetBitFingerprint(NCDK.IAtomContainer)

Example 2

BuildMoleculeSimilarityAtomPairs2D Threw Exception:The given key '1_O_C' was not present in the dictionary.

Stack: 0, File: , Method: Void ThrowKeyNotFoundExceptionT Stack: 1, File: , Method: TValue get_Item(TKey) Stack: 2, File: , Method: NCDK.Fingerprints.IBitFingerprint GetBitFingerprint(NCDK.IAtomContainer)

Note: Lingo and Circular Fingerprints from Nuget NCDK 1.5.2 working fine

k-ujihara commented 5 years ago

Thank you for your post. Please let me know the code to reproduce.

k-ujihara commented 5 years ago

I found the problem. I will fix it soon.

k-ujihara commented 5 years ago

This is fixed in https://github.com/kazuyaujihara/NCDK/commit/0217bb97d529230da1946db545531caa02a031b8, and uploaded to NuGet as 1.5.3-alpha.