There are no reviews yet. Be the first to send feedback to the community and the maintainers!
champs_kaggle
Collection of code and data related to the CHAMPS kaggle competitionatomorder
Maps atoms from reactants to products in a reaction.conformer_search
Generate possible conformations for small molecules for subsequent semi-empirical optimization.fns
High dimensionallty furthest neighbour search. Both exact and approximative.protein_classifier
unbiased_std
Make unbiased estimate of the standard deviation.pymol_residue_compare
script to overlay a residue from two different structures, as well as residues within a cutoff distanceplotting
visma_task
reactive_ff
molecular_vae
projects
Collection of papers in progress, research ideas and random thoughtsoptuna_tpe_suggestion
Variants of the multivariate TPE sampler in optuna that can capture correlation between sub spaces.boltzmann_errors
Love Open Source and this site? Check out how you can help us