skchem.test.test_io package¶

Submodules¶

skchem.test.test_io.test_sdf module¶

Tests for sdf io functionality

class skchem.test.test_io.test_sdf.TestSDF[source]¶

Bases: object

Test class for sdf file parser

test_arg_forwarding()[source]¶

Check that kwargs can still be parsed to the rdkit object

test_bad_structure()[source]¶

Does it throw an error if bad structures are given?

test_file_correct_structure()[source]¶

When opened with a file-like object, is the structure correct? Done by checking atom number (should be one, as rdkit ignores Hs by default

test_multi_diff_properties()[source]¶

if there are properties not common for all, are they all detected?

test_multi_index_correct()[source]¶

is it the right index?

test_multi_index_detected()[source]¶

Is index set?

test_multi_parsed()[source]¶

Do we find right number of molecules?

test_opening_with_file()[source]¶

Can an sdf file be opened with a file-like object?

test_opening_with_path()[source]¶

Do we find a molecule in example file?

test_path_correct_structure()[source]¶

When opened with a path, is the structure correct?

test_single_index_correct()[source]¶

is name correct?

test_single_index_detected()[source]¶

Does molecule have a name set to index?

test_single_properties_correct()[source]¶

Are they the right properties?

test_single_properties_detected()[source]¶

Does the dataframe have properties?

skchem.test.test_io.test_smiles module¶

Tests for smiles io functionality

class skchem.test.test_io.test_smiles.TestSmiles[source]¶

Bases: object

Test smiles io functionality

test_bad_chemistry()[source]¶

Does it throw an error without force?

test_bad_chemistry_force()[source]¶

Can we force the parse?

test_bad_smiles()[source]¶

Does it throw an error for an improper smiles code?

test_change_smiles_column()[source]¶

Does it work with smiles at different positions

test_configure_header()[source]¶

Can you pass header directly through to pandas?

test_header_correct()[source]¶

Is the header line correctly set?

test_multiple_parsed()[source]¶

Do we find the exact number of molecules expected in a multi molecule smiles file?

test_name_column()[source]¶

Can it set the index?

test_properties()[source]¶

Can we read other properties?

test_single_parsed()[source]¶

Do we find a molecule in a single smiles file

test_title_line()[source]¶

Test parsing a smiles file with a header.

Module contents¶