Readxyz #266
Readxyz #266
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…s to be closer to metal and still be identified as coordinating)
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It looks like the test case changes are the same as in commit 0ed95c5. The changes to the readfromxyz function look good to me.
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| s = filename.split('\n') | ||
| try: | ||
| s.remove('') | ||
| except ValueError: |
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #266 +/- ##
==========================================
- Coverage 37.40% 37.23% -0.18%
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Files 89 89
Lines 29827 29978 +151
==========================================
+ Hits 11158 11162 +4
- Misses 18669 18816 +147
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…readxyz merging changes to readxyz
| @@ -6055,6 +6082,187 @@ | |||
| # return minimum RMSD, maximum pairwise distance in that structure | |||
| return current_min, max_dist | |||
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| def get_symmetry(tmc_mol, verbose=True, max_allowed_dev=30): | |||
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| symmetry_dict : dictionary | ||
| Dictionary storing assigned symmetry class and devations from all possible symmetry classes. | ||
| """ | ||
| from molSimplify.Classes.ligand import ligand_breakdown |
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| Dictionary storing assigned symmetry class and devations from all possible symmetry classes. | ||
| """ | ||
| from molSimplify.Classes.ligand import ligand_breakdown | ||
| from molSimplify.Classes.mol2D import Mol2D |
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| @@ -1,6 +1,6 @@ | |||
| import pytest | |||
| import helperFuncs as hp | |||
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| from molSimplify.Classes.ligand import ligand_breakdown | |||
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| @@ -9,6 +9,7 @@ | |||
| from molSimplify.Classes.globalvars import (dict_oneempty_check_st, | |||
| oneempty_angle_ref) | |||
| from molSimplify.Classes.mol3D import mol3D | |||
| from molSimplify.Classes.ligand import ligand_breakdown | |||
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| @@ -4148,7 +4176,7 @@ | |||
| """ | |||
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| from molSimplify.Informatics.graph_analyze import obtain_truncation_metal | |||
| from molSimplify.Classes.ligand import ligand_breakdown # , ligand_assign | |||
| from molSimplify.Classes.ligand import ligand_breakdown | |||
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| @@ -4289,6 +4317,7 @@ | |||
| Dictionary containing rmsd_max and atom_dist_max. | |||
| """ | |||
| from molSimplify.Scripts.oct_check_mols import readfromtxt | |||
| from molSimplify.Classes.ligand import ligand_breakdown | |||
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Cyclic import Note
update readfromxyz to allow xyz files as strings