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Introduce SMILES property #4

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Introduce SMILES property #4

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67b3776
Initial scaffold for SMILES property definition.
merkys Nov 14, 2024
c47acb8
Extend the title.
merkys Nov 14, 2024
0b2722d
Transfer the description from https://github.com/Materials-Consortia/…
merkys Nov 15, 2024
69abb8d
Add a SMILES example for caffeine.
merkys Nov 15, 2024
1b1f4c9
OpenSMILES is RECOMMENDED (as discussed in today's meeting).
merkys Nov 15, 2024
d66c9ae
Add _cheminfo_standard property metadata to allow specifying SMILES s…
merkys Nov 15, 2024
4de1abd
Minor rewording.
merkys Nov 18, 2024
5933169
Fix property definition validation errors.
merkys Nov 18, 2024
ab1a585
Rename `_cheminfo_standard` to `_cheminfo_standard_name`, redefine it…
merkys Nov 18, 2024
741ccb4
Add `_cheminfo_standard_version`.
merkys Nov 18, 2024
5f90d7c
Add `_cheminfo_standard_name_other`.
merkys Nov 18, 2024
c376199
Update src/v0.1.0/properties/structures/_cheminfo_smiles.yaml
merkys Nov 18, 2024
4d7f610
Update src/v0.1.0/properties/structures/_cheminfo_smiles.yaml
merkys Nov 18, 2024
1b24d6f
Remove the restriction of `_cheminfo_standard_version` to not start w…
merkys Nov 18, 2024
fff49d2
Replace "standard" with "specification" after discussing it with @vai…
merkys Nov 18, 2024
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Extend the title.
@merkys
merkys committed Nov 14, 2024
commit c47acb89ff83086e3be14843f8355f3b369b1aad
2 changes: 1 addition & 1 deletion src/v0.1.0/properties/structures/_cheminfo_smiles.yaml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
$$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
$id: "https://schemas.optimade.org/namespaces/cheminformatics/v0.1/properties/structures/_cheminfo_smiles"
title: "SMILES"
title: "SMILES (Simplified Molecular Input Line Entry Specification) representation of the structure"
x-optimade-type: "string"
x-optimade-definition:
kind: "property"