Molcpp, the kernel of Molpy, is a powerful and versatile data structure designed specifically for handling chemical molecules. With its comprehensive set of functions and features, Molcpp aims to provide a universal platform for various molecular operations, ranging from atom typification to forcefield matching and beyond. By offering a standardized and efficient solution, Molcpp simplifies the complexities associated with working with chemical structures and empowers researchers and developers in the field of computational chemistry.
Molcpp lies its robust data structure, carefully designed to represent atomic and topology information in a concise yet comprehensive manner. This allows for seamless manipulation and analysis of chemical entities, making it an invaluable tool for a wide range of applications, including drug discovery, material science, and molecular dynamics simulations.
- Atom/Bond enetity
- Topology & sub-topology
- Forcefield representation
- Matching forcefield
- Python binding by MolPy
- CellList & NeighborList
- Packing