From 1b8fe6977dbf090ff94fb7d4ef42f1e4b343dfb5 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 7 Jun 2023 16:54:05 +0200 Subject: [PATCH 1/7] Add `inchikey`. --- optimade.rst | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/optimade.rst b/optimade.rst index 2947c3fcf..2db1bce6c 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2500,6 +2500,20 @@ chemical\_formula\_anonymous - A filter that matches an exactly given formula is :filter:`chemical_formula_anonymous="A2B"`. +inchikey +~~~~~~~~ + +- **Description**: The standard InChIKey representation of the structure. +- **Type**: string +- **Requirements/Conventions**: + + - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`. + - **Query**: Support for queries on this property is OPTIONAL. + +- **Examples**: + + - Morphine: :val:`BQJCRHHNABKAKU-KBQPJGBKSA-N` + dimension\_types ~~~~~~~~~~~~~~~~ From 4148d3b4f386da893b8b59b3a2b201f3d3a4a16b Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 8 Jun 2023 10:15:54 +0200 Subject: [PATCH 2/7] Update optimade.rst Co-authored-by: Matthew Evans <7916000+ml-evs@users.noreply.github.com> --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 2db1bce6c..587ebba77 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2503,7 +2503,7 @@ chemical\_formula\_anonymous inchikey ~~~~~~~~ -- **Description**: The standard InChIKey representation of the structure. +- **Description**: The standard InChIKey representation of the structure, as laid out by the [InChI Trust](https://www.inchi-trust.org) - **Type**: string - **Requirements/Conventions**: From 0a3b3aa90850d56c9aceb68ab84055cb7227bef7 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 8 Jun 2023 10:45:47 +0200 Subject: [PATCH 3/7] Update optimade.rst Co-authored-by: Matthew Evans <7916000+ml-evs@users.noreply.github.com> --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 587ebba77..c284d4023 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2503,7 +2503,7 @@ chemical\_formula\_anonymous inchikey ~~~~~~~~ -- **Description**: The standard InChIKey representation of the structure, as laid out by the [InChI Trust](https://www.inchi-trust.org) +- **Description**: The standard InChIKey representation of the structure, as laid out by the `InChI Trust `_ - **Type**: string - **Requirements/Conventions**: From 423da1ab9dbec8a5f2fa649b80a10fe62f842186 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 8 Jun 2023 17:29:55 +0200 Subject: [PATCH 4/7] Replace "representation" with "identifier". --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index c284d4023..773653f2a 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2503,7 +2503,7 @@ chemical\_formula\_anonymous inchikey ~~~~~~~~ -- **Description**: The standard InChIKey representation of the structure, as laid out by the `InChI Trust `_ +- **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_ - **Type**: string - **Requirements/Conventions**: From 041d04b1dae27ab55bb36e898520dc15b3960121 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 8 Jun 2023 17:34:14 +0200 Subject: [PATCH 5/7] Add a disclaimer about non-uniqueness of InChIKey. --- optimade.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/optimade.rst b/optimade.rst index 773653f2a..d16a9e772 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2504,6 +2504,7 @@ inchikey ~~~~~~~~ - **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_ + Standard InChIKey is non-unique, thus the same InChIKey can be assigned to several different structures. - **Type**: string - **Requirements/Conventions**: From 14f33a990fe9d2801976698587194e7c2b7d29c3 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Sun, 9 Jun 2024 22:00:59 +0200 Subject: [PATCH 6/7] Update optimade.rst Co-authored-by: Antanas Vaitkus --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index d16a9e772..7beaf6693 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2504,7 +2504,7 @@ inchikey ~~~~~~~~ - **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_ - Standard InChIKey is non-unique, thus the same InChIKey can be assigned to several different structures. + Standard InChIKey is not guaranteed to be unique and in extremely rare cases the same InChIKey may be assigned to several different structures. - **Type**: string - **Requirements/Conventions**: From 0ab8ba82e4128b40bd6f1ed27931cf13d7b7b7ab Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Mon, 10 Jun 2024 14:23:22 +0200 Subject: [PATCH 7/7] Update optimade.rst Co-authored-by: Antanas Vaitkus --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 7beaf6693..97ba5d3b1 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2503,7 +2503,7 @@ chemical\_formula\_anonymous inchikey ~~~~~~~~ -- **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_ +- **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_. Standard InChIKey is not guaranteed to be unique and in extremely rare cases the same InChIKey may be assigned to several different structures. - **Type**: string - **Requirements/Conventions**: