Be more accepting of ways people express InChI#172
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lkubie
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Jul 20, 2022
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Added a little robustness and provided a real-life example as to why.
| self._inchi = None | ||
| elif isinstance(value, str): | ||
| if not value.lower().startswith('inchi'): | ||
| value = f"InChI=1S/{value}" |
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I've seen this with the 1s/ so I want to check for that too. Here's Sigma Aldrich for example
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| value = f"InChI=1S/{value}" | |
| if not value.lower().startswith("1s/") and not value.lower().startswith("1/"): | |
| value = f"InChI=1S/{value}" | |
| else: | |
| value = f"InChI={value}" |
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Great catch; thanks!
| assert test_inchi.inchi == test_struct | ||
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| assert InChI("inchi=1/C8H8O3").inchi == "InChI=1/C8H8O3" | ||
| assert InChI("C8H8O3").inchi == "InChI=1S/C8H8O3" |
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| assert InChI("C8H8O3").inchi == "InChI=1S/C8H8O3" | |
| assert InChI("C8H8O3").inchi == "InChI=1S/C8H8O3" | |
| assert InChI("1/C8H8O3").inchi == "InChI=1/C8H8O3" | |
| assert InChI("1s/C8H8O3").inchi == "InChI=1s/C8H8O3" |
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Good add, though the standard expects a capital S.
lkubie
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Jul 20, 2022
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Improved filtering around InChI strings. I think this meets the requested functionality.