Journal of Chemical Information and Modeling, Год журнала: 2025, Номер unknown
Опубликована: Янв. 28, 2025
Functional groups are widely used in organic chemistry, because they provide a rationale to analyze physicochemical and reactivity properties. In medicinal the basis for analyzing ligand-biomacromolecule interactions. Ertl's algorithm is an approach extract functional arbitrary molecules that does not depend on predefined libraries of groups. However, there lack complete accurate implementation RDKit cheminformatic toolkit. this paper, new RDKit/Python described, both complete. For molecule, it provides (i) PNG binary string with image molecule color-highlighted groups; (ii) list sets atom indices (idx), each set corresponding group; (iii) pseudo-SMILES canonicalized strings full (iv) labeled mol objects, one group. The code freely available https://github.com/bbu-imdea/efgs part Contrib directory (https://github.com/rdkit/rdkit/tree/master/Contrib/efgs).
Язык: Английский