Index

A

ani1_config (in module starter_code) ani1_interface module ani1_path (in module ani1_interface)

Array (in module starter_code) (in module synthetic) ATOM_PAIR_TO_BOND_ANGSTROM (in module starter_code) author (in module conf) autoapi_dirs (in module conf)

B

bonds_from_coordinates() (in module starter_code)

build_XX_matrix() (in module starter_code)

C

calc_resid() (in module starter_code) chinese (in module conf) cols (in module synthetic) compute_rmse_by_num_atoms() (in module starter_code) compute_rmse_by_num_bonds() (in module starter_code) compute_rmse_by_num_heavy_atoms() (in module starter_code) conf module

context (in module conf) convert_ani1_data_to_dataframe() (in module starter_code) copyright (in module conf) create_boxplot() (in module starter_code) create_heatmap() (in module starter_code) create_histogram() (in module starter_code)

D

df (in module synthetic)

E

exclude_patterns (in module conf), [1]

extensions (in module conf), [1]

F

filter_outliers() (in module starter_code)

fit_linear_ref_ener() (in module starter_code)

G

get_ani1data() (in module ani1_interface) get_ani1data_boosted() (in module ani1_interface) get_ani1data_cached() (in module starter_code) get_data_type() (in module ani1_interface)

get_energy() (in module synthetic) get_residuals_by_num_atoms() (in module starter_code) get_residuals_by_num_bonds() (in module starter_code) get_residuals_by_num_heavy_atoms() (in module starter_code) get_targets_from_h5file() (in module ani1_interface)

H

html_baseurl (in module conf) html_context (in module conf)

html_static_path (in module conf), [1] html_theme (in module conf)

I

is_outlier() (in module starter_code)

isin_tuple_series() (in module starter_code)

J

japanese (in module conf)

L

language_user (in module conf) latex_elements_user (in module conf) latex_engine (in module conf)

latex_engine_user (in module conf) latex_use_xindy (in module conf) load_ani1_data() (in module starter_code)

M

mae() (in module starter_code) (in module synthetic) method1 (in module synthetic), [1] module ani1_interface conf starter_code synthetic

N

N (in module synthetic)

num_heavy_atoms() (in module starter_code)

P

plot_rmse_by_num_atoms() (in module starter_code) plot_rmse_by_num_bonds() (in module starter_code) plot_rmse_by_num_heavy_atoms() (in module starter_code)

project (in module conf) project_language (in module conf) PY3 (in module conf)

R

readthedocs_vcs_url (in module conf) release (in module conf)

rmse() (in module starter_code) (in module synthetic)

S

starter_code module string_types (in module conf)

SUFFIX (in module conf) synthetic module

T

templates_path (in module conf)

theme (in module conf)

U

unnest_dictionary() (in module starter_code)

using_rtd_theme (in module conf)

W

websupport2_base_url (in module conf)

X

xplot (in module synthetic), [1], [2]

Y

yplot (in module synthetic), [1], [2]