schrodinger.test.canvas_utils module¶
Container for common test functions used in Canvas tests
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schrodinger.test.canvas_utils.
read_pw
(filename)[source]¶ Read a canvasMCS pw formatted file. (pw stands for pair-wise).
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schrodinger.test.canvas_utils.
run_mcs_pw
(inputfile, atom_typing=97)[source]¶ Run canvasMCS -atomtype 97 on
inputfile
, produces pairwise output.
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schrodinger.test.canvas_utils.
run_mcs
(cmd)[source]¶ Run a command and check return code and that the phrase “successfully completed” is printed.
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stdout from the canvasMCS job.
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schrodinger.test.canvas_utils.
get_map
(list1, list2)[source]¶ 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.
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schrodinger.test.canvas_utils.
assertAtomMapsEqual
(left_map, left_filename, right_map, right_filename)[source]¶ Check that two dicts representing atom mappings are equal. Functionally equivalent to assertEqual(left_map, right_map), but more precise error reporting.
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schrodinger.test.canvas_utils.
assertCSVFilesMatch
(test_file, reference_file)[source]¶ 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.