7670850072
48%

Ran 26 Jan 2024 04:47PM UTC

Jobs 1

Files 76

Run time 6s

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Committed 26 Jan 2024 04:39PM UTC coverage: 40.681% (+0.6%) from 40.073%

Build # 7670850072

Build Type

push

github

Committed by

web-flow

Commit Message

Add hydrogens to backbones generated by DiffLinker (#42)

* Introduce a method for detecting valancy given bond length

* Add more stub functions

* Fix bugs in H placement

1. Store the molecule post addHs
2. Ensure availability of Hs by setting the number of radical electrons to 0
   and allowing implicit hydrogens during the generation step

* Update to use templates with reasonable C-C lengths

* Update model.py

* Update test_model.py

* Update model.py

* Update model.py

* Update test_model.py

* Update model.py

* Update test_model.py

* Update test_model.py

* Update test_model.py

* Update test_model.py

* Add files via upload

* Update model.py

* Update model.py

* Update test_model.py

* Update xyz.py

* Update xyz.py

* Update model.py

* Update model.py

* Update xyz.py

* Update xyz.py

* Isolate inference code to a single function

* Fix tests remove TODOs

* Fix flake8

---------

Co-authored-by: doublylinkedlist <williamyxl@gmail.com>

Run Details

3953 of 9717 relevant lines covered (40.68%)

0.41 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	7670850072.1	26 Jan 2024 04:47PM UTC	0	40.68

Source Files on build 7670850072

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