Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
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partial-charges
Here are 4 public repositories matching this topic...
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
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 20, 2025 - Rust
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
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Updated
Mar 14, 2022 - Rich Text Format
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