firecode 1.5.0

FIRECODE: Filtering Refiner and Embedder for Conformationally Dense Ensembles

FIRECODE - Filtering Refiner and Embedder for Conformationally Dense Ensembles

FIRECODE is the expanded successor of TSCoDe.

FIRECODE is a computational chemistry toolbox for the generation, optimization and refinement of conformational ensembles. It features many flexible and highly customizable workflow utilities including conformer generation (via CREST or FIRECODE), constrained ensemble optimization through popular calculators like XTB, ORCA, GAUSSIAN and Pytorch Neural Network models via ASE (AIMNET2). It implements a series of conformational pruning routines based on inertia tensors, RMSD, symmetry-corrected RMSD, and more. It can also assemble non-covalent adducts from conformational ensembles (embedding) for fast and automated generation and evaluation of ground and transtition state-like structures. CPU and GPU multithreading is implemented throughout the codebase and linear algebra-intensive modules are compiled at runtime via Numba.

Documentation

Documentation on how to install and use the program can be found on readthedocs.