Chung-Research-Group / PACMAN-charge Star 22 Code Issues Pull requests A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials repeat graph-convolutional-networks bader metal-organic-frameworks porous-materials covalent-organic-frameworks partial-atomic-charges ddec06 charge-model-5 Updated Jul 28, 2025 Python
sb-ncbr / AtomicChargeCalculator Star 15 Code Issues Pull requests Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges. web-server partial-atomic-charges Updated Sep 16, 2025 Python
sb-ncbr / AlphaCharges Star 12 Code Issues Pull requests 𝛂Charges: A tool for the quick calculation of partial atomic charges for protein structures from AlphaFold DB protonation partial-atomic-charges alphafold2 Updated Jan 27, 2025 Python
sb-ncbr / PDBCharges Star 3 Code Issues Pull requests Workflow to calculate partial atomic charges for structures in PDB database proteins partial-atomic-charges Updated Sep 2, 2025 Python