Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
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partial-charges
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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
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Oct 25, 2025 - Rust
Obtaining molecular partial charges using direct minimization
opencl minimization quantum-chemistry gpu-computing quantum-chemistry-programs partial-charges l1-norm
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Jul 7, 2025 - C
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
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Mar 14, 2022 - Rich Text Format
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
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Dec 6, 2025 - Rust
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