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Spelling of furan #1147

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jevandezande opened this issue Dec 12, 2024 · 2 comments · May be fixed by #1160
Open

Spelling of furan #1147

jevandezande opened this issue Dec 12, 2024 · 2 comments · May be fixed by #1160
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unconfirmed This report has not yet been confirmed by the developers

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@jevandezande
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Solvent input only accepts furane, which is a much less common spelling of furan.

Ideally it would use the common English name, or accept both.

@jevandezande jevandezande added the unconfirmed This report has not yet been confirmed by the developers label Dec 12, 2024
@TyBalduf
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In general, I think it would be beneficial for xTB to adopt a solvent normalization scheme similar to what is done in CPCM-X. It would presumably just be a small update to normalizeSolventName, which currently just handles lowercasing the name.

Currently, any inconsistency in the names used for solvents (e.g. xTB only accepts DCM or ch2cl2 while CPCM-X until recently only accepted methylenechloride) will prevent CPCM_X from being used (or any future subprogram with differences in solvent name.

@TyBalduf TyBalduf linked a pull request Jan 27, 2025 that will close this issue
@marvinfriede marvinfriede linked a pull request Feb 6, 2025 that will close this issue
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