Stars
Burn is a next generation Deep Learning Framework that doesn't compromise on flexibility, efficiency and portability.
🐉 Making Rust a first-class language and ecosystem for GPU shaders 🚧
CosolvKit is a versatile tool for cosolvent MD preparation and analysis
rust-sasa-python is a Python library for computing Solvent Accessible Surface Area (SASA/ASA) values for proteins
A Rust implementation of the LightDock macromolecular docking software
A Rust library for calculating the SASA/ASA for each atom in a protein. Based on the Shrake & Rupley algorithm.
Empowering everyone to build reliable and efficient software.
Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
AutoDock for GPUs and other accelerators
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
Tool to predict water molecules placement and energy in ligand binding sites