amptorch.descriptor

amptorch.descriptor.base_descriptor

class amptorch.descriptor.base_descriptor.BaseDescriptor[source]

Bases: ABC

abstract calculate_fingerprints(image, params_set, calculate_derivatives=True)[source]

abstract get_descriptor_setup_hash()[source]

abstract prepare_descriptor_parameters()[source]

prepare_fingerprints(images, calc_derivatives, save_fps, verbose, cores, log)[source]

abstract save_descriptor_setup(filename)[source]

amptorch.descriptor.constants

amptorch.descriptor.descriptor_calculator

class amptorch.descriptor.descriptor_calculator.DescriptorCalculator(images, descriptor, calc_derivatives=True, save_fps=True, verbose=True, cores=1)[source]

Bases: object

calculate_PCA(separate_atomtypes=True, save_models=True, n_components=10, apply_PCA=True)[source]

calculate_scaling(separate_atomtypes=True, save_models=True, scaler_min=- 1, scaler_max=1, apply_scaling=True)[source]

get_descriptors(separate_atomtypes=True)[source]

prepare_descriptors()[source]

amptorch.descriptor.util

amptorch.descriptor.util.get_hash(image)[source]

amptorch.descriptor.util.list_indices_to_symbols(list_of_indices)[source]

amptorch.descriptor.util.list_symbols_to_indices(list_of_symbols)[source]

amptorch.descriptor.util.validate_image(image)[source]