Heme is a molecular modeling toolkit

heme reads molecular structures from the command line and generates features. Heme is compatible with a variety of scoring functions. Heme includes a molecular mechanics force field implemented in Rust. Heme can be used to model protein structures using full-atom scoring functions and output features useful for machine learning

IO

Input file types: PDB. Output file types: text.

Run with heme {protocol_name} {input_file}. Output is printed to standard out.

Benchmark

Data set: . Benchmark protocol: .