Alina Tikhova
Alina Tikhova
We have freshly implemented Lee-Crippen SMARTS pKa calculation method. Using new datasets from various sources we need to adjust the decision SMARTS-tree, which is an essential part of this method,...
We need to implement calculation method for **logD** - a distribution coefficient widely used to measure the **lipophilicity of ionizable compounds**, where the partition is a function of the pH....
We need to switch the existing Java API exact match method to using molecules and reactions hashes to increase its performance. A similar change was recently implemented in Bingo Elastic....
Exact search test for Bingo Elastic fails getting less hits than we have in the reference for three particular molecules: q_55 (on the picture) , q_56, q_57. As the search...
Bingo Exact Search with no flags, which is equal to the `ALL` flag - the most restrictive one, matches the molecules, which are not in fact exactly similar to the...
build_bingo_postgres_windows_msvc_x86_64 step in ci fails due to the following errors ([link to the failed action](https://github.com/epam/Indigo/runs/6401989922?check_suite_focus=true)): The code can be found in the branch `bingo_ci_pg14_windows` .
There isn't any documentation for Bingo setup and related options. Would be convenient to have something like this page for Indigo Toolkit: https://lifescience.opensource.epam.com/indigo/options/index.html
**Background** Currently there are no tests covering Bingo Oracle. It's needed to add them and the corresponding step to Indigo CI.