search

InformaticsMatters / fragnet

Fragment network tooling
Apache License 2.0
1 stars 0 forks source link

Errors in grouping #31

Open tdudgeon opened 4 years ago

tdudgeon commented 4 years ago

From the logs: 03-Mar-2020 13:59:47.962 WARNING [ForkJoinPool.commonPool-worker-1] org.squonk.fragnet.chem.TransformClassifier2Hops.log Neither attachment mapped. This is an error Data: Oc1ccc(-c2ccccc2)cc1 RING|[Xe]c1ccc([Xe])cc1|[100Xe]C1CCC([101Xe])CC1|RING|O[Xe].[Xe]c1ccccc1|O[100Xe].[101Xe]C1CCCCC1 false O.c1ccccc1 RING|[Xe]c1ncnnc1[Xe]|[100Xe]C1CCCCC1[101Xe]|RING|O[Xe].[Xe]c1ccccc1|O[100Xe].[101Xe]C1CCCCC1 true Oc1ncnnc1-c1ccccc1

03-Mar-2020 13:59:47.977 WARNING [ForkJoinPool.commonPool-worker-1] org.squonk.fragnet.chem.TransformClassifier2Hops.log Neither attachment mapped. This is an error Data: Oc1ccc(-c2ccccc2)cc1 RING|[Xe]c1ccc([Xe])cc1|[100Xe]C1CCC([101Xe])CC1|RING|O[Xe].[Xe]c1ccccc1|O[100Xe].[101Xe]C1CCCCC1 false O.c1ccccc1 RING|[Xe]c1nnc([Xe])o1|[100Xe]C1CCC([101Xe])C1|RING|O[Xe].[Xe]c1ccccc1|O[100Xe].[101Xe]C1CCCCC1 true Oc1nnc(-c2ccccc2)o1

These look like ring substitutions.