Code

Introduce SMILES property#4

Code

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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

+75

Commits

Commits on Nov 14, 2024

• Initial scaffold for SMILES property definition.

  merkys

  committed
  67b3776

• Extend the title.

  merkys

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  c47acb8

Commits on Nov 15, 2024

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

  merkys

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  0b2722d

• Add a SMILES example for caffeine.

  merkys

  committed
  69abb8d

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

  merkys

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  1b1f4c9

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

  merkys

  committed
  d66c9ae

Commits on Nov 18, 2024

• Minor rewording.

  merkys

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  4de1abd

• Fix property definition validation errors.

  merkys

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  5933169

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

  merkys

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  ab1a585

• Add _cheminfo_standard_version.

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  741ccb4

• Add _cheminfo_standard_name_other.

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  5f90d7c

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

  Show description for c376199
  

  merkys

  and

  vaitkus

  authored
  c376199

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

  Show description for 4d7f610
  

  merkys

  and

  vaitkus

  authored
  4d7f610

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

  merkys

  committed
  1b24d6f

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

  merkys

  committed
  fff49d2