Chemoinformatics tool for ligand-based virtual screening
-
Updated
Jan 11, 2023 - OCaml
#
partial-charges
Here are 5 public repositories matching this topic...
A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.
rust chemistry physics quantum-mechanics molecular-dynamics quantum-chemistry partial-charges qeq charge-equilibration
-
Updated
Dec 22, 2025 - Rust
A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.
rust chemistry biology molecule molecular-dynamics dna biochemistry rna chemoinformatics nucleic-acids forcefield partial-charges forcefield-parameterization protien dreiding
-
Updated
Dec 15, 2025 - Rust
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
-
Updated
Mar 14, 2022 - Rich Text Format
Obtaining molecular partial charges using direct minimization
opencl minimization quantum-chemistry gpu-computing quantum-chemistry-programs partial-charges l1-norm
-
Updated
Jul 7, 2025 - C
Improve this page
Add a description, image, and links to the partial-charges topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the partial-charges topic, visit your repo's landing page and select "manage topics."