Gareth Jones b587a65a27 Fix github5222 (#5232) ...

* Fix for github5222

* Remove stderr output

* Fix failing tests

* Fix comment

* Revert to old label ordering

* Fix failing tests

* Revert unnecessary change.  Hopefully fix notebook

* Modified RDG Jupyter notebook

* Fix kernelspec in rgd_testing.ipynb

2022-04-27 06:25:05 +02:00

..

jm7b00306.excerpt.out1.json

Fixes issues with unlabelled groups on aromatic nitrogens (#3908)

2021-03-12 14:39:52 +01:00

jm7b00306.excerpt.sdf

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

jm200186n.excerpt.out1.json

Fixes issues with unlabelled groups on aromatic nitrogens (#3908)

2021-03-12 14:39:52 +01:00

jm200186n.excerpt.sdf

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

rgd_testing.ipynb

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

simple1.out1.json

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

simple1.out2.json

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

simple1.sdf

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

simple2.out1.json

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

simple2.out2.json

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

simple2.sdf

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00

simple3.out1.json

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

simple3.out2.json

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

simple3.out3.json

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

simple3.out4.json

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

simple3.sdf

Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944)

2021-03-19 04:57:50 +01:00

View datasets.ipynb

Add some more comprehensive R-Group Decomposition tests (#3778)

2021-02-05 10:35:32 +01:00