schrodinger.test.canvas_utils module

Container for common test functions used in Canvas tests

schrodinger.test.canvas_utils.read_csv(filename)

Read a canvasMCS csv formatted file.

schrodinger.test.canvas_utils.read_pw(filename)

Read a canvasMCS pw formatted file. (pw stands for pair-wise).

schrodinger.test.canvas_utils.run_mcs_pw(inputfile, atom_typing=97)

Run canvasMCS -atomtype 97 on inputfile, produces pairwise output.

schrodinger.test.canvas_utils.run_mcs(cmd)

Run a command and check return code and that the phrase “successfully completed” is printed.

Returns

stdout from the canvasMCS job.

schrodinger.test.canvas_utils.get_map(list1, list2)

Get a map of elements in list1 to elements in list2. Fails if the mapping is not one to one. list1 and list2 are strings of comma separated integers.

schrodinger.test.canvas_utils.assertAtomMapsEqual(left_map, left_filename, right_map, right_filename)

Check that two dicts representing atom mappings are equal. Functionally equivalent to assertEqual(left_map, right_map), but more precise error reporting.

schrodinger.test.canvas_utils.assertEqual(a, b)

schrodinger.test.canvas_utils.assertCSVFilesMatch(test_file, reference_file)

This function considers only the first two records in each file and checks that the pairwise atom mappings are consistent with the reference

The current fields in a MCS csv file are:

SMILES Name i_canvas_MCS_Match_Count i_canvas_MCS_Size i_canvas_MCS_Group i_canvas_MCS_Atom_Count i_canvas_MCS_Bond_Count s_canvas_MCS_Atom_List s_canvas_MCS_Bond_List s_canvas_MCS_SMARTS

This checks that the SMILES, s_canvas_MCS_Atom_List and fields match. Uses assertAtomMapsEqual to check that the mapping is the same on the LHS and the RHS.