Projects in Awesome Lists tagged with partial-charges
A curated list of projects in awesome lists tagged with partial-charges .
https://github.com/unixjunkie/acpc
Chemoinformatics tool for ligand-based virtual screening
chemoinformatics lbvs ligand ocaml partial-charges
Last synced: 14 Apr 2025
https://github.com/caltechmsc/dreid-forge
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.
biochemistry biology cheminformatics chemistry dna dreiding forcefield forcefield-parameterization molecular-dynamics molecule nucleic-acids partial-charges protien qeq rna rust
Last synced: 19 May 2026
https://github.com/nlesc-nano/match
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
atom-typing chemistry force-fields molecular-graph parameterization partial-charges perl
Last synced: 15 Oct 2025
https://github.com/haschka/multicube
Obtaining molecular partial charges using direct minimization
gpu-computing l1-norm minimization opencl partial-charges quantum-chemistry quantum-chemistry-programs
Last synced: 30 May 2026
