chembee 0.0.4.12

Chembee rapid prototyping

Why

We at sail.black needed a package to draft microservices fast and reliably

What

This is a modelling kit automatizing the first setp the MLOps value pipeline for a given dataset. The perspective is not algorithm specific but rather dataset specific. In the end data creates value. The package shall help findin the best treatment for a given dataset fast.

Automatizing rapid prototyping for environmental degradation modelling and other endpoints.

The package merges CADD and Environmental Sciences.

The software Pattern is as follows:

And follow solid principles

A primer of what the synthesis of Environmental Sciences and CADD can bring

Chembee

Data processing for chemistry and drug design

Install

pip install chembee

Visuals

Get to know your data with especially polar charts.

Example Biodegradability

Is

Is Not

Aha! We have a relation to drug design here.

References

1. Ruiz-Moreno, A. J., Reyes-Romero, A., Dömling, A., & Velasco-Velázquez, M. A. (2021). In silico design and selection of new tetrahydroisoquinoline-based CD44 antagonist candidates. Molecules (Basel, Switzerland), 26(7), 1877.
2. Lunghini F, Marcou G, Gantzer P, Azam P, Horvath D, Van Miert E, Varnek A. 2020 Modelling of ready biodegradability based on combined public and industrial data sources. SAR QSAR Environ. Res. 31, 171–186. (doi:10.1080/1062936X.2019.1697360)
3. Elsayad AM, Nassef AM, Al-Dhaifallah M, Elsayad KA. 2020 Classification of biodegradable substances using balanced random trees and boosted c5.0 decision trees. Int. J. Environ. Res. Public Health 17, 1–22. (doi:10.3390/ijerph17249322)

How to cite

Before there is a publication, you can always cite the Git.