Code

Introduce SMILES property#4

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merkys wants to merge 15 commits intomainMaterials-Consortia/namespace-cheminformatics:mainfrom smilesMaterials-Consortia/namespace-cheminformatics:smilesCopy head branch name to clipboard

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Commits on Nov 14, 2024

• Initial scaffold for SMILES property definition.

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• Extend the title.

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Commits on Nov 15, 2024

• Transfer the description from Materials-Consortia/OPTIMADE#392.

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• Add a SMILES example for caffeine.

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• OpenSMILES is RECOMMENDED (as discussed in today's meeting).

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• Add _cheminfo_standard property metadata to allow specifying SMILES standard. Enum is probably better, to be changed later.

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Commits on Nov 18, 2024

• Minor rewording.

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• Fix property definition validation errors.

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• Rename _cheminfo_standard to _cheminfo_standard_name, redefine it as an enum.

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• Add _cheminfo_standard_version.

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• Add _cheminfo_standard_name_other.

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• Update src/v0.1.0/properties/structures/_cheminfo_smiles.yaml

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• Update src/v0.1.0/properties/structures/_cheminfo_smiles.yaml

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• Remove the restriction of _cheminfo_standard_version to not start with v.

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• Replace "standard" with "specification" after discussing it with @vaitkus.

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