epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Implement Lipinski descriptors and checker #665

Open mkviatkovskii opened 2 years ago

mkviatkovskii commented 2 years ago

There is famous Lipinski's rule of five, that allows to quickly estimate "druglikeliness" of the molecule.

We need to implement method that checks if a compound satisfies all 5 criterias and return boolean value. Also there are additional Lipinski descriptors that could be used in predicting molecular properties:

  1. Ratio of SP3 hybridized carbons.
  2. Number of aliphatic cycles (cycles that contain non-aromatic bonds).
  3. Number of aliphatic heterocycles (cycles that contain non-aromatic bonds and non-carbon atoms).
  4. Number of aromatic rings.

We need to implement this decriptors and add unit tests for them.

MysterionRise commented 2 years ago

@mkviatkovskii @suppnova are we planning to have it in Indigo API or just only in Python?

mkviatkovskii commented 2 years ago

@MysterionRise we plan to move this functionality to Indigo C++ core later.