@@ -21,7 +21,7 @@ The chemiscope JSON file consists of these top-level entries:
2121 - Required?
2222 * - ``meta ``
2323 - Dataset metadata (name, authors, etc.)
24- - No
24+ - Yes
2525 * - ``structures ``
2626 - List of atomic structures (coordinates, cell, bonds)
2727 - Yes
@@ -46,7 +46,7 @@ Below is the detailed description of the values types and examples for each entr
4646Metadata (``meta ``)
4747~~~~~~~~~~~~~~~~~~~
4848
49- Optional . Contains description of your dataset. The fields will be rendered as markdown.
49+ Required . Contains description of your dataset. The fields will be rendered as markdown.
5050
5151.. list-table :: Metadata fields
5252 :header-rows: 1
@@ -139,11 +139,6 @@ represented as an object with the following fields:
139139 - Unit cell vectors as ``[ax, ay, az, bx, by, bz, cx, cy, cz] `` (Å)
140140 - No
141141 - ``[10, 0, 0, 0, 10, 0, 0, 0, 10] ``
142- * - ``pbc ``
143- - bool[3]
144- - Periodic boundary conditions for x, y, z.
145- - No
146- - ``[true, true, true] ``
147142 * - ``bonds ``
148143 - integer[][3]
149144 - List of bonds as ``[[i, j, order], ...] `` (0-based atom indices).
@@ -236,7 +231,7 @@ Each property is an object with the following fields:
236231 - Property description
237232 - No
238233 - ``"DFT-calculated forces" ``
239- * - ``parameter ``
234+ * - ``parameters ``
240235 - string[]
241236 - For multidimensional: single parameter name (links to ``parameters `` top-level)
242237 - If multidimensional properties
@@ -534,8 +529,8 @@ Each shape kind supports additional parameters (in addition to the common ones a
534529 - Yes
535530 * - ``radius ``
536531 - number
537- - Cylinder radius.
538- - Yes
532+ - Cylinder radius (default: 0.1) .
533+ - No
539534
540535**Arrow **
541536
@@ -554,16 +549,16 @@ Each shape kind supports additional parameters (in addition to the common ones a
554549 - Yes
555550 * - ``baseRadius ``
556551 - number
557- - Shaft radius.
558- - Yes
552+ - Shaft radius (default: 0.1) .
553+ - No
559554 * - ``headRadius ``
560555 - number
561- - Arrowhead radius.
562- - Yes
556+ - Arrowhead radius (default: 0.15) .
557+ - No
563558 * - ``headLength ``
564559 - number
565- - Arrowhead length; may extend beyond base if the vector is short.
566- - Yes
560+ - Arrowhead length; may extend beyond base if the vector is short (default: 0.2) .
561+ - No
567562
568563**Custom **
569564
@@ -790,9 +785,13 @@ Array of objects (one per viewer).
790785 - bool
791786 - Auto-rotate molecule
792787 - false
788+ * - ``cartoon ``
789+ - bool
790+ - Show cartoon representation (for biomolecules)
791+ - false
793792 * - ``axes ``
794793 - string
795- - Axis system: ``"none "|"xyz"|"abc" ``
794+ - Axis system: ``"off "|"xyz"|"abc" ``
796795 - ``"xyz" ``
797796 * - ``keepOrientation ``
798797 - bool
0 commit comments