2 papers
q-bio.QM2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin, Maciej Majewski, Mariona Torrens-Fontanals +1
Small molecule protonation is an important part of the preparation of small molecules for many types of computational chemistry protocols. For this, a correct estimation of the pKa…
q-bio.BM2023
PlayMolecule Viewer: a toolkit for the visualization of molecules and other data
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr +1
PlayMolecule Viewer is a web-based data visualization toolkit designed to streamline the exploration of data resulting from structural bioinformatics or computer-aided drug design…