molstar 4.2.0 → 4.3.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (339) hide show
  1. package/LICENSE +20 -20
  2. package/README.md +197 -197
  3. package/build/viewer/embedded.html +52 -52
  4. package/build/viewer/index.html +129 -129
  5. package/build/viewer/molstar.js +1 -1
  6. package/build/viewer/molstar.js.LICENSE.txt +9 -0
  7. package/lib/apps/docking-viewer/index.html +36 -36
  8. package/lib/apps/mesoscale-explorer/index.html +100 -100
  9. package/lib/apps/mesoscale-explorer/style.scss +33 -33
  10. package/lib/apps/viewer/app.d.ts +2 -1
  11. package/lib/apps/viewer/app.js +2 -1
  12. package/lib/apps/viewer/embedded.html +52 -52
  13. package/lib/apps/viewer/index.html +129 -129
  14. package/lib/cli/chem-comp-dict/create-ions.js +9 -9
  15. package/lib/cli/chem-comp-dict/create-saccharides.js +9 -9
  16. package/lib/cli/cifschema/util/generate.js +12 -12
  17. package/lib/cli/lipid-params/index.js +9 -9
  18. package/lib/commonjs/apps/viewer/app.d.ts +2 -1
  19. package/lib/commonjs/apps/viewer/app.js +1 -0
  20. package/lib/commonjs/cli/chem-comp-dict/create-ions.js +9 -9
  21. package/lib/commonjs/cli/chem-comp-dict/create-saccharides.js +9 -9
  22. package/lib/commonjs/cli/cifschema/util/generate.js +12 -12
  23. package/lib/commonjs/cli/lipid-params/index.js +9 -9
  24. package/lib/commonjs/examples/alpha-orbitals/example-data.js +160 -160
  25. package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js +136 -136
  26. package/lib/commonjs/extensions/assembly-symmetry/prop.js +24 -24
  27. package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.js +5 -5
  28. package/lib/commonjs/extensions/dnatco/ntc-tube/behavior.js +5 -5
  29. package/lib/commonjs/extensions/geo-export/usdz-exporter.js +41 -41
  30. package/lib/commonjs/extensions/meshes/mesh-extension.d.ts +1 -0
  31. package/lib/commonjs/extensions/mp4-export/encoder.js +1 -1
  32. package/lib/commonjs/extensions/mvs/components/annotation-label/representation.d.ts +0 -2
  33. package/lib/commonjs/extensions/mvs/components/custom-label/representation.d.ts +2 -2
  34. package/lib/commonjs/extensions/mvs/tree/mvs/mvs-builder.d.ts +8 -2
  35. package/lib/commonjs/extensions/sb-ncbr/index.d.ts +8 -0
  36. package/lib/commonjs/extensions/sb-ncbr/index.js +14 -1
  37. package/lib/commonjs/extensions/sb-ncbr/tunnels/actions.d.ts +20 -0
  38. package/lib/commonjs/extensions/sb-ncbr/tunnels/actions.js +89 -0
  39. package/lib/commonjs/extensions/sb-ncbr/tunnels/algorithm.d.ts +26 -0
  40. package/lib/commonjs/extensions/sb-ncbr/tunnels/algorithm.js +474 -0
  41. package/lib/commonjs/extensions/sb-ncbr/tunnels/behavior.d.ts +40 -0
  42. package/lib/commonjs/extensions/sb-ncbr/tunnels/behavior.js +96 -0
  43. package/lib/commonjs/extensions/sb-ncbr/tunnels/data-model.d.ts +146 -0
  44. package/lib/commonjs/extensions/sb-ncbr/tunnels/data-model.js +28 -0
  45. package/lib/commonjs/extensions/sb-ncbr/tunnels/examples.d.ts +12 -0
  46. package/lib/commonjs/extensions/sb-ncbr/tunnels/examples.js +54 -0
  47. package/lib/commonjs/extensions/sb-ncbr/tunnels/props.d.ts +19 -0
  48. package/lib/commonjs/extensions/sb-ncbr/tunnels/props.js +26 -0
  49. package/lib/commonjs/extensions/sb-ncbr/tunnels/representation.d.ts +29 -0
  50. package/lib/commonjs/extensions/sb-ncbr/tunnels/representation.js +99 -0
  51. package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +17 -0
  52. package/lib/commonjs/mol-canvas3d/canvas3d.js +4 -0
  53. package/lib/commonjs/mol-canvas3d/passes/dof.d.ts +34 -0
  54. package/lib/commonjs/mol-canvas3d/passes/dof.js +167 -0
  55. package/lib/commonjs/mol-canvas3d/passes/draw.d.ts +2 -0
  56. package/lib/commonjs/mol-canvas3d/passes/draw.js +31 -8
  57. package/lib/commonjs/mol-canvas3d/passes/image.d.ts +8 -0
  58. package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +8 -0
  59. package/lib/commonjs/mol-canvas3d/passes/postprocessing.js +5 -0
  60. package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +0 -1
  61. package/lib/commonjs/mol-gl/shader/background.frag.js +95 -95
  62. package/lib/commonjs/mol-gl/shader/background.vert.js +11 -11
  63. package/lib/commonjs/mol-gl/shader/blend-back-dpoit.frag.js +13 -13
  64. package/lib/commonjs/mol-gl/shader/bloom/blur.frag.js +28 -28
  65. package/lib/commonjs/mol-gl/shader/bloom/composite.frag.js +33 -33
  66. package/lib/commonjs/mol-gl/shader/bloom/luminosity.frag.js +52 -52
  67. package/lib/commonjs/mol-gl/shader/cas.frag.js +144 -144
  68. package/lib/commonjs/mol-gl/shader/chunks/apply-fog.glsl.js +31 -31
  69. package/lib/commonjs/mol-gl/shader/chunks/apply-interior-color.glsl.js +12 -12
  70. package/lib/commonjs/mol-gl/shader/chunks/apply-light-color.glsl.js +77 -77
  71. package/lib/commonjs/mol-gl/shader/chunks/apply-marker-color.glsl.js +16 -16
  72. package/lib/commonjs/mol-gl/shader/chunks/assign-clipping-varying.glsl.js +8 -8
  73. package/lib/commonjs/mol-gl/shader/chunks/assign-color-varying.glsl.js +140 -140
  74. package/lib/commonjs/mol-gl/shader/chunks/assign-group.glsl.js +6 -6
  75. package/lib/commonjs/mol-gl/shader/chunks/assign-marker-varying.glsl.js +8 -8
  76. package/lib/commonjs/mol-gl/shader/chunks/assign-material-color.glsl.js +112 -112
  77. package/lib/commonjs/mol-gl/shader/chunks/assign-position.glsl.js +14 -14
  78. package/lib/commonjs/mol-gl/shader/chunks/assign-size.glsl.js +18 -18
  79. package/lib/commonjs/mol-gl/shader/chunks/check-picking-alpha.glsl.js +12 -12
  80. package/lib/commonjs/mol-gl/shader/chunks/check-transparency.glsl.js +16 -16
  81. package/lib/commonjs/mol-gl/shader/chunks/clip-instance.glsl.js +7 -7
  82. package/lib/commonjs/mol-gl/shader/chunks/clip-pixel.glsl.js +5 -5
  83. package/lib/commonjs/mol-gl/shader/chunks/color-frag-params.glsl.js +60 -60
  84. package/lib/commonjs/mol-gl/shader/chunks/color-vert-params.glsl.js +122 -122
  85. package/lib/commonjs/mol-gl/shader/chunks/common-clip.glsl.js +104 -104
  86. package/lib/commonjs/mol-gl/shader/chunks/common-frag-params.glsl.js +150 -150
  87. package/lib/commonjs/mol-gl/shader/chunks/common-vert-params.glsl.js +61 -61
  88. package/lib/commonjs/mol-gl/shader/chunks/common.glsl.js +234 -234
  89. package/lib/commonjs/mol-gl/shader/chunks/dpoit-write.glsl.js +62 -62
  90. package/lib/commonjs/mol-gl/shader/chunks/fade-lod.glsl.js +42 -42
  91. package/lib/commonjs/mol-gl/shader/chunks/float-to-rgba.glsl.js +39 -39
  92. package/lib/commonjs/mol-gl/shader/chunks/light-frag-params.glsl.js +127 -127
  93. package/lib/commonjs/mol-gl/shader/chunks/matrix-scale.glsl.js +5 -5
  94. package/lib/commonjs/mol-gl/shader/chunks/normal-frag-params.glsl.js +2 -2
  95. package/lib/commonjs/mol-gl/shader/chunks/read-from-texture.glsl.js +14 -14
  96. package/lib/commonjs/mol-gl/shader/chunks/rgba-to-float.glsl.js +84 -84
  97. package/lib/commonjs/mol-gl/shader/chunks/size-vert-params.glsl.js +11 -11
  98. package/lib/commonjs/mol-gl/shader/chunks/texture3d-from-1d-trilinear.glsl.js +23 -23
  99. package/lib/commonjs/mol-gl/shader/chunks/texture3d-from-2d-linear.glsl.js +17 -17
  100. package/lib/commonjs/mol-gl/shader/chunks/texture3d-from-2d-nearest.glsl.js +8 -8
  101. package/lib/commonjs/mol-gl/shader/chunks/wboit-write.glsl.js +25 -25
  102. package/lib/commonjs/mol-gl/shader/compose.frag.js +12 -12
  103. package/lib/commonjs/mol-gl/shader/compute/color-smoothing/accumulate.frag.js +23 -23
  104. package/lib/commonjs/mol-gl/shader/compute/color-smoothing/accumulate.vert.js +43 -43
  105. package/lib/commonjs/mol-gl/shader/compute/color-smoothing/normalize.frag.js +15 -15
  106. package/lib/commonjs/mol-gl/shader/copy.frag.js +11 -11
  107. package/lib/commonjs/mol-gl/shader/cylinders.frag.js +266 -266
  108. package/lib/commonjs/mol-gl/shader/cylinders.vert.js +89 -89
  109. package/lib/commonjs/mol-gl/shader/depth-merge.frag.js +23 -23
  110. package/lib/commonjs/mol-gl/shader/direct-volume.frag.js +362 -362
  111. package/lib/commonjs/mol-gl/shader/direct-volume.vert.js +41 -41
  112. package/lib/commonjs/mol-gl/shader/dof.frag.d.ts +7 -0
  113. package/lib/commonjs/mol-gl/shader/dof.frag.js +122 -0
  114. package/lib/commonjs/mol-gl/shader/evaluate-dpoit.frag.js +10 -10
  115. package/lib/commonjs/mol-gl/shader/evaluate-wboit.frag.js +17 -17
  116. package/lib/commonjs/mol-gl/shader/fxaa.frag.js +228 -228
  117. package/lib/commonjs/mol-gl/shader/gaussian-density.frag.js +49 -49
  118. package/lib/commonjs/mol-gl/shader/gaussian-density.vert.js +27 -27
  119. package/lib/commonjs/mol-gl/shader/hi-z.frag.js +18 -18
  120. package/lib/commonjs/mol-gl/shader/histogram-pyramid/reduction.frag.js +58 -58
  121. package/lib/commonjs/mol-gl/shader/histogram-pyramid/sum.frag.js +19 -19
  122. package/lib/commonjs/mol-gl/shader/image.frag.js +169 -169
  123. package/lib/commonjs/mol-gl/shader/image.vert.js +21 -21
  124. package/lib/commonjs/mol-gl/shader/lines.frag.js +42 -42
  125. package/lib/commonjs/mol-gl/shader/lines.vert.js +117 -117
  126. package/lib/commonjs/mol-gl/shader/marching-cubes/active-voxels.frag.js +70 -70
  127. package/lib/commonjs/mol-gl/shader/marching-cubes/isosurface.frag.js +311 -311
  128. package/lib/commonjs/mol-gl/shader/marking/edge.frag.js +28 -28
  129. package/lib/commonjs/mol-gl/shader/marking/overlay.frag.js +26 -26
  130. package/lib/commonjs/mol-gl/shader/mesh.frag.js +65 -65
  131. package/lib/commonjs/mol-gl/shader/mesh.vert.js +49 -49
  132. package/lib/commonjs/mol-gl/shader/outlines.frag.js +95 -95
  133. package/lib/commonjs/mol-gl/shader/points.frag.js +59 -59
  134. package/lib/commonjs/mol-gl/shader/points.vert.js +38 -38
  135. package/lib/commonjs/mol-gl/shader/postprocessing.frag.js +150 -150
  136. package/lib/commonjs/mol-gl/shader/quad.vert.js +10 -10
  137. package/lib/commonjs/mol-gl/shader/shadows.frag.js +123 -123
  138. package/lib/commonjs/mol-gl/shader/smaa/blend.frag.js +56 -56
  139. package/lib/commonjs/mol-gl/shader/smaa/blend.vert.js +25 -25
  140. package/lib/commonjs/mol-gl/shader/smaa/edges.frag.js +66 -66
  141. package/lib/commonjs/mol-gl/shader/smaa/edges.vert.js +26 -26
  142. package/lib/commonjs/mol-gl/shader/smaa/weights.frag.js +206 -206
  143. package/lib/commonjs/mol-gl/shader/smaa/weights.vert.js +32 -32
  144. package/lib/commonjs/mol-gl/shader/spheres.frag.js +148 -148
  145. package/lib/commonjs/mol-gl/shader/spheres.vert.js +132 -132
  146. package/lib/commonjs/mol-gl/shader/ssao-blur.frag.js +97 -97
  147. package/lib/commonjs/mol-gl/shader/ssao.frag.js +211 -211
  148. package/lib/commonjs/mol-gl/shader/text.frag.js +85 -85
  149. package/lib/commonjs/mol-gl/shader/text.vert.js +85 -85
  150. package/lib/commonjs/mol-gl/shader/util/grid3d-template.frag.js +46 -46
  151. package/lib/commonjs/mol-gl/shader-code.js +15 -15
  152. package/lib/commonjs/mol-gl/webgl/compat.js +12 -12
  153. package/lib/commonjs/mol-gl/webgl/context.js +1 -0
  154. package/lib/commonjs/mol-gl/webgl/timer.d.ts +1 -1
  155. package/lib/commonjs/mol-gl/webgl/timer.js +8 -1
  156. package/lib/commonjs/mol-math/linear-algebra/3d/minimize-rmsd.js +2 -1
  157. package/lib/commonjs/mol-plugin/animation-loop.d.ts +1 -0
  158. package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +6 -6
  159. package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +1 -1
  160. package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +3 -3
  161. package/lib/commonjs/mol-plugin-state/animation/built-in/state-snapshots.js +7 -3
  162. package/lib/commonjs/mol-plugin-ui/viewport/simple-settings.js +3 -0
  163. package/lib/commonjs/servers/common/swagger-ui/indexTemplate.js +66 -66
  164. package/lib/commonjs/servers/volume/config.js +5 -5
  165. package/lib/examples/alpha-orbitals/example-data.js +160 -160
  166. package/lib/examples/alpha-orbitals/index.html +72 -72
  167. package/lib/examples/basic-wrapper/index.html +137 -137
  168. package/lib/examples/lighting/index.html +88 -88
  169. package/lib/examples/proteopedia-wrapper/index.html +236 -236
  170. package/lib/extensions/alpha-orbitals/gpu/shader.frag.js +136 -136
  171. package/lib/extensions/assembly-symmetry/prop.js +24 -24
  172. package/lib/extensions/dnatco/confal-pyramids/behavior.js +5 -5
  173. package/lib/extensions/dnatco/ntc-tube/behavior.js +5 -5
  174. package/lib/extensions/geo-export/usdz-exporter.js +41 -41
  175. package/lib/extensions/meshes/mesh-extension.d.ts +1 -0
  176. package/lib/extensions/mp4-export/encoder.js +1 -1
  177. package/lib/extensions/mvs/components/annotation-label/representation.d.ts +0 -2
  178. package/lib/extensions/mvs/components/custom-label/representation.d.ts +2 -2
  179. package/lib/extensions/mvs/tree/mvs/mvs-builder.d.ts +8 -2
  180. package/lib/extensions/sb-ncbr/index.d.ts +8 -0
  181. package/lib/extensions/sb-ncbr/index.js +8 -0
  182. package/lib/extensions/sb-ncbr/tunnels/actions.d.ts +20 -0
  183. package/lib/extensions/sb-ncbr/tunnels/actions.js +86 -0
  184. package/lib/extensions/sb-ncbr/tunnels/algorithm.d.ts +26 -0
  185. package/lib/extensions/sb-ncbr/tunnels/algorithm.js +469 -0
  186. package/lib/extensions/sb-ncbr/tunnels/behavior.d.ts +40 -0
  187. package/lib/extensions/sb-ncbr/tunnels/behavior.js +92 -0
  188. package/lib/extensions/sb-ncbr/tunnels/data-model.d.ts +146 -0
  189. package/lib/extensions/sb-ncbr/tunnels/data-model.js +23 -0
  190. package/lib/extensions/sb-ncbr/tunnels/examples.d.ts +12 -0
  191. package/lib/extensions/sb-ncbr/tunnels/examples.js +49 -0
  192. package/lib/extensions/sb-ncbr/tunnels/props.d.ts +19 -0
  193. package/lib/extensions/sb-ncbr/tunnels/props.js +22 -0
  194. package/lib/extensions/sb-ncbr/tunnels/representation.d.ts +29 -0
  195. package/lib/extensions/sb-ncbr/tunnels/representation.js +96 -0
  196. package/lib/mol-canvas3d/canvas3d.d.ts +17 -0
  197. package/lib/mol-canvas3d/canvas3d.js +4 -0
  198. package/lib/mol-canvas3d/passes/dof.d.ts +34 -0
  199. package/lib/mol-canvas3d/passes/dof.js +163 -0
  200. package/lib/mol-canvas3d/passes/draw.d.ts +2 -0
  201. package/lib/mol-canvas3d/passes/draw.js +31 -8
  202. package/lib/mol-canvas3d/passes/image.d.ts +8 -0
  203. package/lib/mol-canvas3d/passes/postprocessing.d.ts +8 -0
  204. package/lib/mol-canvas3d/passes/postprocessing.js +5 -0
  205. package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
  206. package/lib/mol-gl/shader/background.frag.js +95 -95
  207. package/lib/mol-gl/shader/background.vert.js +11 -11
  208. package/lib/mol-gl/shader/blend-back-dpoit.frag.js +13 -13
  209. package/lib/mol-gl/shader/bloom/blur.frag.js +28 -28
  210. package/lib/mol-gl/shader/bloom/composite.frag.js +33 -33
  211. package/lib/mol-gl/shader/bloom/luminosity.frag.js +52 -52
  212. package/lib/mol-gl/shader/cas.frag.js +144 -144
  213. package/lib/mol-gl/shader/chunks/apply-fog.glsl.js +31 -31
  214. package/lib/mol-gl/shader/chunks/apply-interior-color.glsl.js +12 -12
  215. package/lib/mol-gl/shader/chunks/apply-light-color.glsl.js +77 -77
  216. package/lib/mol-gl/shader/chunks/apply-marker-color.glsl.js +16 -16
  217. package/lib/mol-gl/shader/chunks/assign-clipping-varying.glsl.js +8 -8
  218. package/lib/mol-gl/shader/chunks/assign-color-varying.glsl.js +140 -140
  219. package/lib/mol-gl/shader/chunks/assign-group.glsl.js +6 -6
  220. package/lib/mol-gl/shader/chunks/assign-marker-varying.glsl.js +8 -8
  221. package/lib/mol-gl/shader/chunks/assign-material-color.glsl.js +112 -112
  222. package/lib/mol-gl/shader/chunks/assign-position.glsl.js +14 -14
  223. package/lib/mol-gl/shader/chunks/assign-size.glsl.js +18 -18
  224. package/lib/mol-gl/shader/chunks/check-picking-alpha.glsl.js +12 -12
  225. package/lib/mol-gl/shader/chunks/check-transparency.glsl.js +16 -16
  226. package/lib/mol-gl/shader/chunks/clip-instance.glsl.js +7 -7
  227. package/lib/mol-gl/shader/chunks/clip-pixel.glsl.js +5 -5
  228. package/lib/mol-gl/shader/chunks/color-frag-params.glsl.js +60 -60
  229. package/lib/mol-gl/shader/chunks/color-vert-params.glsl.js +122 -122
  230. package/lib/mol-gl/shader/chunks/common-clip.glsl.js +104 -104
  231. package/lib/mol-gl/shader/chunks/common-frag-params.glsl.js +150 -150
  232. package/lib/mol-gl/shader/chunks/common-vert-params.glsl.js +61 -61
  233. package/lib/mol-gl/shader/chunks/common.glsl.js +234 -234
  234. package/lib/mol-gl/shader/chunks/dpoit-write.glsl.js +62 -62
  235. package/lib/mol-gl/shader/chunks/fade-lod.glsl.js +42 -42
  236. package/lib/mol-gl/shader/chunks/float-to-rgba.glsl.js +39 -39
  237. package/lib/mol-gl/shader/chunks/light-frag-params.glsl.js +127 -127
  238. package/lib/mol-gl/shader/chunks/matrix-scale.glsl.js +5 -5
  239. package/lib/mol-gl/shader/chunks/normal-frag-params.glsl.js +2 -2
  240. package/lib/mol-gl/shader/chunks/read-from-texture.glsl.js +14 -14
  241. package/lib/mol-gl/shader/chunks/rgba-to-float.glsl.js +84 -84
  242. package/lib/mol-gl/shader/chunks/size-vert-params.glsl.js +11 -11
  243. package/lib/mol-gl/shader/chunks/texture3d-from-1d-trilinear.glsl.js +23 -23
  244. package/lib/mol-gl/shader/chunks/texture3d-from-2d-linear.glsl.js +17 -17
  245. package/lib/mol-gl/shader/chunks/texture3d-from-2d-nearest.glsl.js +8 -8
  246. package/lib/mol-gl/shader/chunks/wboit-write.glsl.js +25 -25
  247. package/lib/mol-gl/shader/compose.frag.js +12 -12
  248. package/lib/mol-gl/shader/compute/color-smoothing/accumulate.frag.js +23 -23
  249. package/lib/mol-gl/shader/compute/color-smoothing/accumulate.vert.js +43 -43
  250. package/lib/mol-gl/shader/compute/color-smoothing/normalize.frag.js +15 -15
  251. package/lib/mol-gl/shader/copy.frag.js +11 -11
  252. package/lib/mol-gl/shader/cylinders.frag.js +266 -266
  253. package/lib/mol-gl/shader/cylinders.vert.js +89 -89
  254. package/lib/mol-gl/shader/depth-merge.frag.js +23 -23
  255. package/lib/mol-gl/shader/direct-volume.frag.js +362 -362
  256. package/lib/mol-gl/shader/direct-volume.vert.js +41 -41
  257. package/lib/mol-gl/shader/dof.frag.d.ts +7 -0
  258. package/lib/mol-gl/shader/dof.frag.js +119 -0
  259. package/lib/mol-gl/shader/evaluate-dpoit.frag.js +10 -10
  260. package/lib/mol-gl/shader/evaluate-wboit.frag.js +17 -17
  261. package/lib/mol-gl/shader/fxaa.frag.js +228 -228
  262. package/lib/mol-gl/shader/gaussian-density.frag.js +49 -49
  263. package/lib/mol-gl/shader/gaussian-density.vert.js +27 -27
  264. package/lib/mol-gl/shader/hi-z.frag.js +18 -18
  265. package/lib/mol-gl/shader/histogram-pyramid/reduction.frag.js +58 -58
  266. package/lib/mol-gl/shader/histogram-pyramid/sum.frag.js +19 -19
  267. package/lib/mol-gl/shader/image.frag.js +169 -169
  268. package/lib/mol-gl/shader/image.vert.js +21 -21
  269. package/lib/mol-gl/shader/lines.frag.js +42 -42
  270. package/lib/mol-gl/shader/lines.vert.js +117 -117
  271. package/lib/mol-gl/shader/marching-cubes/active-voxels.frag.js +70 -70
  272. package/lib/mol-gl/shader/marching-cubes/isosurface.frag.js +311 -311
  273. package/lib/mol-gl/shader/marking/edge.frag.js +28 -28
  274. package/lib/mol-gl/shader/marking/overlay.frag.js +26 -26
  275. package/lib/mol-gl/shader/mesh.frag.js +65 -65
  276. package/lib/mol-gl/shader/mesh.vert.js +49 -49
  277. package/lib/mol-gl/shader/outlines.frag.js +95 -95
  278. package/lib/mol-gl/shader/points.frag.js +59 -59
  279. package/lib/mol-gl/shader/points.vert.js +38 -38
  280. package/lib/mol-gl/shader/postprocessing.frag.js +150 -150
  281. package/lib/mol-gl/shader/quad.vert.js +10 -10
  282. package/lib/mol-gl/shader/shadows.frag.js +123 -123
  283. package/lib/mol-gl/shader/smaa/blend.frag.js +56 -56
  284. package/lib/mol-gl/shader/smaa/blend.vert.js +25 -25
  285. package/lib/mol-gl/shader/smaa/edges.frag.js +66 -66
  286. package/lib/mol-gl/shader/smaa/edges.vert.js +26 -26
  287. package/lib/mol-gl/shader/smaa/weights.frag.js +206 -206
  288. package/lib/mol-gl/shader/smaa/weights.vert.js +32 -32
  289. package/lib/mol-gl/shader/spheres.frag.js +148 -148
  290. package/lib/mol-gl/shader/spheres.vert.js +132 -132
  291. package/lib/mol-gl/shader/ssao-blur.frag.js +97 -97
  292. package/lib/mol-gl/shader/ssao.frag.js +211 -211
  293. package/lib/mol-gl/shader/text.frag.js +85 -85
  294. package/lib/mol-gl/shader/text.vert.js +85 -85
  295. package/lib/mol-gl/shader/util/grid3d-template.frag.js +46 -46
  296. package/lib/mol-gl/shader-code.js +15 -15
  297. package/lib/mol-gl/webgl/compat.js +12 -12
  298. package/lib/mol-gl/webgl/context.js +1 -0
  299. package/lib/mol-gl/webgl/timer.d.ts +1 -1
  300. package/lib/mol-gl/webgl/timer.js +8 -1
  301. package/lib/mol-math/linear-algebra/3d/minimize-rmsd.js +2 -1
  302. package/lib/mol-plugin/animation-loop.d.ts +1 -0
  303. package/lib/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +6 -6
  304. package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +1 -1
  305. package/lib/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +3 -3
  306. package/lib/mol-plugin/version.js +2 -2
  307. package/lib/mol-plugin-state/animation/built-in/state-snapshots.js +7 -3
  308. package/lib/mol-plugin-ui/skin/base/base.scss +37 -37
  309. package/lib/mol-plugin-ui/skin/base/components/controls-base.scss +333 -333
  310. package/lib/mol-plugin-ui/skin/base/components/controls.scss +445 -445
  311. package/lib/mol-plugin-ui/skin/base/components/help.scss +27 -27
  312. package/lib/mol-plugin-ui/skin/base/components/line-graph.scss +67 -67
  313. package/lib/mol-plugin-ui/skin/base/components/log.scss +100 -100
  314. package/lib/mol-plugin-ui/skin/base/components/misc.scss +663 -663
  315. package/lib/mol-plugin-ui/skin/base/components/sequence.scss +125 -125
  316. package/lib/mol-plugin-ui/skin/base/components/slider.scss +165 -165
  317. package/lib/mol-plugin-ui/skin/base/components/tasks.scss +99 -99
  318. package/lib/mol-plugin-ui/skin/base/components/toast.scss +83 -83
  319. package/lib/mol-plugin-ui/skin/base/components/transformer.scss +163 -163
  320. package/lib/mol-plugin-ui/skin/base/components/viewport.scss +194 -194
  321. package/lib/mol-plugin-ui/skin/base/layout/common.scss +71 -71
  322. package/lib/mol-plugin-ui/skin/base/layout/controls-landscape.scss +89 -89
  323. package/lib/mol-plugin-ui/skin/base/layout/controls-outside.scss +98 -98
  324. package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
  325. package/lib/mol-plugin-ui/skin/base/layout.scss +40 -40
  326. package/lib/mol-plugin-ui/skin/base/logo.scss +12 -12
  327. package/lib/mol-plugin-ui/skin/base/normalize.scss +209 -209
  328. package/lib/mol-plugin-ui/skin/base/ui.scss +40 -40
  329. package/lib/mol-plugin-ui/skin/base/variables.scss +88 -88
  330. package/lib/mol-plugin-ui/skin/blue.scss +1 -1
  331. package/lib/mol-plugin-ui/skin/colors/blue.scss +23 -23
  332. package/lib/mol-plugin-ui/skin/colors/dark.scss +23 -23
  333. package/lib/mol-plugin-ui/skin/colors/light.scss +29 -29
  334. package/lib/mol-plugin-ui/skin/dark.scss +1 -1
  335. package/lib/mol-plugin-ui/skin/light.scss +1 -1
  336. package/lib/mol-plugin-ui/viewport/simple-settings.js +3 -0
  337. package/lib/servers/common/swagger-ui/indexTemplate.js +66 -66
  338. package/lib/servers/volume/config.js +5 -5
  339. package/package.json +196 -195
package/lib/commonjs/mol-plugin-state/animation/built-in/state-snapshots.js CHANGED
@@ -8,12 +8,16 @@ Object.defineProperty(exports, "__esModule", { value: true });
8
8
  exports.AnimateStateSnapshots = void 0;
9
9
  const model_1 = require("../model");
10
10
  async function setPartialSnapshot(plugin, entry, first = false) {
11
- var _a;
11
+ var _a, _b, _c, _d;
12
12
  if (entry.snapshot.data) {
13
13
  await plugin.runTask(plugin.state.data.setSnapshot(entry.snapshot.data));
14
+ // update the canvas3d trackball with the snapshot
15
+ (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.setProps({
16
+ trackball: (_c = (_b = entry.snapshot.canvas3d) === null || _b === void 0 ? void 0 : _b.props) === null || _c === void 0 ? void 0 : _c.trackball
17
+ });
14
18
  }
15
19
  if (entry.snapshot.camera) {
16
- (_a = plugin.canvas3d) === null || _a === void 0 ? void 0 : _a.requestCameraReset({
20
+ (_d = plugin.canvas3d) === null || _d === void 0 ? void 0 : _d.requestCameraReset({
17
21
  snapshot: entry.snapshot.camera.current,
18
22
  durationMs: first || entry.snapshot.camera.transitionStyle === 'instant'
19
23
  ? 0 : entry.snapshot.camera.transitionDurationInMs
@@ -71,7 +75,7 @@ exports.AnimateStateSnapshots = model_1.PluginStateAnimation.create({
71
75
  if (i === animState.currentIndex) {
72
76
  return { kind: 'skip' };
73
77
  }
74
- setPartialSnapshot(ctx.plugin, animState.snapshots[i]);
78
+ await setPartialSnapshot(ctx.plugin, animState.snapshots[i]);
75
79
  return { kind: 'next', state: { ...animState, currentIndex: i } };
76
80
  }
77
81
  });
package/lib/commonjs/mol-plugin-ui/viewport/simple-settings.js CHANGED
@@ -57,6 +57,7 @@ const SimpleSettingsParams = {
57
57
  occlusion: canvas3d_1.Canvas3DParams.postprocessing.params.occlusion,
58
58
  shadow: canvas3d_1.Canvas3DParams.postprocessing.params.shadow,
59
59
  outline: canvas3d_1.Canvas3DParams.postprocessing.params.outline,
60
+ dof: canvas3d_1.Canvas3DParams.postprocessing.params.dof,
60
61
  fog: canvas3d_1.Canvas3DParams.cameraFog,
61
62
  }, { isFlat: true }),
62
63
  clipping: param_definition_1.ParamDefinition.Group({
@@ -130,6 +131,7 @@ const SimpleSettingsMapping = (0, param_mapping_1.ParamMapping)({
130
131
  occlusion: canvas.postprocessing.occlusion,
131
132
  shadow: canvas.postprocessing.shadow,
132
133
  outline: canvas.postprocessing.outline,
134
+ dof: canvas.postprocessing.dof,
133
135
  fog: canvas.cameraFog,
134
136
  },
135
137
  clipping: {
@@ -163,6 +165,7 @@ const SimpleSettingsMapping = (0, param_mapping_1.ParamMapping)({
163
165
  canvas.multiSample = s.advanced.multiSample;
164
166
  canvas.hiZ = s.advanced.hiZ;
165
167
  canvas.postprocessing.sharpening = s.advanced.sharpening;
168
+ canvas.postprocessing.dof = s.lighting.dof;
166
169
  props.layout = s.layout;
167
170
  props.pixelScale = s.advanced.pixelScale;
168
171
  props.transparency = s.advanced.transparency;
package/lib/commonjs/servers/common/swagger-ui/indexTemplate.js CHANGED
@@ -1,70 +1,70 @@
1
1
  "use strict";
2
2
  Object.defineProperty(exports, "__esModule", { value: true });
3
3
  exports.indexTemplate = void 0;
4
- exports.indexTemplate = `<!DOCTYPE html>
5
- <html lang="en">
6
- <head>
7
- <meta charset="UTF-8">
8
- <title>\${title}</title>
9
- <link rel="stylesheet" type="text/css" href="\${apiPrefix}/swagger-ui.css" >
10
- \${shortcutIconLink}
11
-
12
- <style>
13
- html
14
- {
15
- box-sizing: border-box;
16
- overflow: -moz-scrollbars-vertical;
17
- overflow-y: scroll;
18
- }
19
- *,
20
- *:before,
21
- *:after
22
- {
23
- box-sizing: inherit;
24
- }
25
- body
26
- {
27
- margin:0;
28
- background: #fafafa;
29
- }
30
- </style>
31
- </head>
32
-
33
- <body>
34
- <div id="swagger-ui"></div>
35
-
36
- <script src="\${apiPrefix}/swagger-ui-bundle.js"> </script>
37
- <script src="\${apiPrefix}/swagger-ui-standalone-preset.js"> </script>
38
- <script>
39
- function HidePlugin() {
40
- // this plugin overrides some components to return nothing
41
- return {
42
- components: {
43
- Topbar: function () { return null },
44
- Models: function () { return null },
45
- }
46
- }
47
- }
48
- window.onload = function () {
49
- var ui = SwaggerUIBundle({
50
- url: '\${openapiJsonUrl}',
51
- validatorUrl: null,
52
- docExpansion: 'list',
53
- dom_id: '#swagger-ui',
54
- deepLinking: true,
55
- presets: [
56
- SwaggerUIBundle.presets.apis,
57
- SwaggerUIStandalonePreset
58
- ],
59
- syntaxHighlight: { activated: false, theme: 'agate' },
60
- plugins: [
61
- SwaggerUIBundle.plugins.DownloadUrl,
62
- HidePlugin
63
- ],
64
- layout: 'StandaloneLayout'
65
- })
66
- window.ui = ui
67
- }
68
- </script>
69
- </body>
4
+ exports.indexTemplate = `<!DOCTYPE html>
5
+ <html lang="en">
6
+ <head>
7
+ <meta charset="UTF-8">
8
+ <title>\${title}</title>
9
+ <link rel="stylesheet" type="text/css" href="\${apiPrefix}/swagger-ui.css" >
10
+ \${shortcutIconLink}
11
+
12
+ <style>
13
+ html
14
+ {
15
+ box-sizing: border-box;
16
+ overflow: -moz-scrollbars-vertical;
17
+ overflow-y: scroll;
18
+ }
19
+ *,
20
+ *:before,
21
+ *:after
22
+ {
23
+ box-sizing: inherit;
24
+ }
25
+ body
26
+ {
27
+ margin:0;
28
+ background: #fafafa;
29
+ }
30
+ </style>
31
+ </head>
32
+
33
+ <body>
34
+ <div id="swagger-ui"></div>
35
+
36
+ <script src="\${apiPrefix}/swagger-ui-bundle.js"> </script>
37
+ <script src="\${apiPrefix}/swagger-ui-standalone-preset.js"> </script>
38
+ <script>
39
+ function HidePlugin() {
40
+ // this plugin overrides some components to return nothing
41
+ return {
42
+ components: {
43
+ Topbar: function () { return null },
44
+ Models: function () { return null },
45
+ }
46
+ }
47
+ }
48
+ window.onload = function () {
49
+ var ui = SwaggerUIBundle({
50
+ url: '\${openapiJsonUrl}',
51
+ validatorUrl: null,
52
+ docExpansion: 'list',
53
+ dom_id: '#swagger-ui',
54
+ deepLinking: true,
55
+ presets: [
56
+ SwaggerUIBundle.presets.apis,
57
+ SwaggerUIStandalonePreset
58
+ ],
59
+ syntaxHighlight: { activated: false, theme: 'agate' },
60
+ plugins: [
61
+ SwaggerUIBundle.plugins.DownloadUrl,
62
+ HidePlugin
63
+ ],
64
+ layout: 'StandaloneLayout'
65
+ })
66
+ window.ui = ui
67
+ }
68
+ </script>
69
+ </body>
70
70
  </html>`;
package/lib/commonjs/servers/volume/config.js CHANGED
@@ -23,9 +23,9 @@ function addLimitsArgs(parser) {
23
23
  parser.add_argument('--maxRequestBlockCount', {
24
24
  default: DefaultLimitsConfig.maxRequestBlockCount,
25
25
  metavar: 'COUNT',
26
- help: `Maximum number of blocks that could be read in 1 query.
27
- This is somewhat tied to the maxOutputSizeInVoxelCountByPrecisionLevel
28
- in that the <maximum number of voxel> = maxRequestBlockCount * <block size>^3.
26
+ help: `Maximum number of blocks that could be read in 1 query.
27
+ This is somewhat tied to the maxOutputSizeInVoxelCountByPrecisionLevel
28
+ in that the <maximum number of voxel> = maxRequestBlockCount * <block size>^3.
29
29
  The default block size is 96 which corresponds to 28,311,552 voxels with 32 max blocks.`
30
30
  });
31
31
  parser.add_argument('--maxFractionalBoxVolume', {
@@ -37,8 +37,8 @@ The default block size is 96 which corresponds to 28,311,552 voxels with 32 max
37
37
  nargs: '+',
38
38
  default: DefaultLimitsConfig.maxOutputSizeInVoxelCountByPrecisionLevel,
39
39
  metavar: 'LEVEL',
40
- help: `What is the (approximate) maximum desired size in voxel count by precision level
41
- Rule of thumb: <response gzipped size> in [<voxel count> / 8, <voxel count> / 4].
40
+ help: `What is the (approximate) maximum desired size in voxel count by precision level
41
+ Rule of thumb: <response gzipped size> in [<voxel count> / 8, <voxel count> / 4].
42
42
  The maximum number of voxels is tied to maxRequestBlockCount.`
43
43
  });
44
44
  }
package/lib/examples/alpha-orbitals/example-data.js CHANGED
@@ -1,163 +1,163 @@
1
- export const DemoMoleculeSDF = `60823
2
- -OEChem-10232017443D
3
-
4
- 76 79 0 1 0 0 0 0 0999 V2000
5
- 4.2325 4.8495 -0.2414 F 0 0 0 0 0 0 0 0 0 0 0 0
6
- 3.3901 -2.4373 3.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- 5.8234 -0.9362 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- -4.0484 -0.0236 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.9513 -3.8220 -3.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- 5.7344 -1.5960 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.3212 0.0758 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- -3.4511 -1.1575 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
13
- -0.8535 -0.6250 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 1.5803 -0.3344 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- 0.1278 1.2100 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -0.9533 -1.9004 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 2.4473 -1.2165 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.8115 0.0728 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -1.1907 1.2338 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.7416 -1.7120 1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
21
- 4.5791 -2.6487 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.1949 2.1553 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -1.3241 -3.0999 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -1.9352 -1.8320 3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -1.7591 2.2833 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 5.0315 -2.1044 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
27
- -3.1792 -0.3427 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 5.8126 -3.1249 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 1.9989 2.0028 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 1.4170 3.2178 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -2.3259 3.4003 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -1.7439 2.1847 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- 3.0251 2.9131 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 2.4429 4.1280 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -2.8777 4.4186 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -2.2957 3.2032 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 3.2469 3.9758 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.6784 -1.7492 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.8309 -2.7456 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -2.8626 4.3200 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
41
- -5.8255 -1.5489 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.7392 -2.5312 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- -7.0333 -2.1307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- -5.9471 -3.1129 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -7.0940 -2.9125 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
46
- 2.1382 0.5731 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.3708 -0.8002 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.0077 -2.1843 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 1.8521 -2.0869 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.6842 -0.6643 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 4.3434 -0.8508 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 5.4691 -2.9413 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 4.0142 -3.5780 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -0.6944 -3.1286 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -1.1783 -4.0399 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -2.3703 -3.0713 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.8631 -2.7437 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.7020 -0.9798 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.9745 -1.7380 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.1475 -1.8000 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.8506 -3.2027 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 5.3309 -4.1061 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.8373 1.1817 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.7989 3.3503 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.2168 -2.6972 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.3461 3.4925 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -1.3066 1.3204 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -2.6662 -1.3612 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 3.6513 2.7948 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 2.6161 4.9554 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 5.2440 -0.2436 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -3.3191 5.2883 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -2.2842 3.1265 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -3.2921 5.1128 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -5.8624 -0.9592 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -3.8528 -2.6952 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 5.9549 -3.5647 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -7.9272 -1.9757 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -5.9946 -3.7218 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -8.0344 -3.3656 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1 33 1 0 0 0 0
82
- 2 16 1 0 0 0 0
83
- 2 61 1 0 0 0 0
84
- 3 22 1 0 0 0 0
85
- 3 67 1 0 0 0 0
86
- 4 23 2 0 0 0 0
87
- 5 35 1 0 0 0 0
88
- 5 73 1 0 0 0 0
89
- 6 35 2 0 0 0 0
90
- 7 9 1 0 0 0 0
91
- 7 10 1 0 0 0 0
92
- 7 11 1 0 0 0 0
93
- 8 23 1 0 0 0 0
94
- 8 34 1 0 0 0 0
95
- 8 64 1 0 0 0 0
96
- 9 12 1 0 0 0 0
97
- 9 14 2 0 0 0 0
98
- 10 13 1 0 0 0 0
99
- 10 42 1 0 0 0 0
100
- 10 43 1 0 0 0 0
101
- 11 15 2 0 0 0 0
102
- 11 18 1 0 0 0 0
103
- 12 19 1 0 0 0 0
104
- 12 20 1 0 0 0 0
105
- 12 44 1 0 0 0 0
106
- 13 16 1 0 0 0 0
107
- 13 45 1 0 0 0 0
108
- 13 46 1 0 0 0 0
109
- 14 15 1 0 0 0 0
110
- 14 23 1 0 0 0 0
111
- 15 21 1 0 0 0 0
112
- 16 17 1 0 0 0 0
113
- 16 47 1 0 0 0 0
114
- 17 22 1 0 0 0 0
115
- 17 48 1 0 0 0 0
116
- 17 49 1 0 0 0 0
117
- 18 25 2 0 0 0 0
118
- 18 26 1 0 0 0 0
119
- 19 50 1 0 0 0 0
120
- 19 51 1 0 0 0 0
121
- 19 52 1 0 0 0 0
122
- 20 53 1 0 0 0 0
123
- 20 54 1 0 0 0 0
124
- 20 55 1 0 0 0 0
125
- 21 27 2 0 0 0 0
126
- 21 28 1 0 0 0 0
127
- 22 24 1 0 0 0 0
128
- 22 56 1 0 0 0 0
129
- 24 35 1 0 0 0 0
130
- 24 57 1 0 0 0 0
131
- 24 58 1 0 0 0 0
132
- 25 29 1 0 0 0 0
133
- 25 59 1 0 0 0 0
134
- 26 30 2 0 0 0 0
135
- 26 60 1 0 0 0 0
136
- 27 31 1 0 0 0 0
137
- 27 62 1 0 0 0 0
138
- 28 32 2 0 0 0 0
139
- 28 63 1 0 0 0 0
140
- 29 33 2 0 0 0 0
141
- 29 65 1 0 0 0 0
142
- 30 33 1 0 0 0 0
143
- 30 66 1 0 0 0 0
144
- 31 36 2 0 0 0 0
145
- 31 68 1 0 0 0 0
146
- 32 36 1 0 0 0 0
147
- 32 69 1 0 0 0 0
148
- 34 37 2 0 0 0 0
149
- 34 38 1 0 0 0 0
150
- 36 70 1 0 0 0 0
151
- 37 39 1 0 0 0 0
152
- 37 71 1 0 0 0 0
153
- 38 40 2 0 0 0 0
154
- 38 72 1 0 0 0 0
155
- 39 41 2 0 0 0 0
156
- 39 74 1 0 0 0 0
157
- 40 41 1 0 0 0 0
158
- 40 75 1 0 0 0 0
159
- 41 76 1 0 0 0 0
160
- M END
1
+ export const DemoMoleculeSDF = `60823
2
+ -OEChem-10232017443D
3
+
4
+ 76 79 0 1 0 0 0 0 0999 V2000
5
+ 4.2325 4.8495 -0.2414 F 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 3.3901 -2.4373 3.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 5.8234 -0.9362 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -4.0484 -0.0236 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 5.9513 -3.8220 -3.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 5.7344 -1.5960 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 0.3212 0.0758 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -3.4511 -1.1575 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
13
+ -0.8535 -0.6250 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.5803 -0.3344 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 0.1278 1.2100 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -0.9533 -1.9004 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.4473 -1.2165 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -1.8115 0.0728 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.1907 1.2338 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 3.7416 -1.7120 1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
21
+ 4.5791 -2.6487 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 1.1949 2.1553 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -1.3241 -3.0999 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ -1.9352 -1.8320 3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ -1.7591 2.2833 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 5.0315 -2.1044 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
27
+ -3.1792 -0.3427 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 5.8126 -3.1249 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 1.9989 2.0028 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 1.4170 3.2178 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ -2.3259 3.4003 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ -1.7439 2.1847 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 3.0251 2.9131 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 2.4429 4.1280 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ -2.8777 4.4186 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
36
+ -2.2957 3.2032 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 3.2469 3.9758 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
38
+ -4.6784 -1.7492 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 5.8309 -2.7456 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
40
+ -2.8626 4.3200 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
41
+ -5.8255 -1.5489 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
42
+ -4.7392 -2.5312 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ -7.0333 -2.1307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
44
+ -5.9471 -3.1129 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
45
+ -7.0940 -2.9125 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 2.1382 0.5731 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
47
+ 1.3708 -0.8002 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
48
+ 0.0077 -2.1843 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
49
+ 1.8521 -2.0869 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
50
+ 2.6842 -0.6643 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
51
+ 4.3434 -0.8508 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
52
+ 5.4691 -2.9413 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
53
+ 4.0142 -3.5780 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
54
+ -0.6944 -3.1286 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
55
+ -1.1783 -4.0399 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
56
+ -2.3703 -3.0713 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
57
+ -1.8631 -2.7437 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
58
+ -1.7020 -0.9798 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
59
+ -2.9745 -1.7380 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
60
+ 4.1475 -1.8000 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
61
+ 6.8506 -3.2027 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
62
+ 5.3309 -4.1061 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
63
+ 1.8373 1.1817 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
64
+ 0.7989 3.3503 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
65
+ 4.2168 -2.6972 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
66
+ -2.3461 3.4925 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
67
+ -1.3066 1.3204 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
68
+ -2.6662 -1.3612 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
69
+ 3.6513 2.7948 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
70
+ 2.6161 4.9554 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
71
+ 5.2440 -0.2436 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
72
+ -3.3191 5.2883 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
73
+ -2.2842 3.1265 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
74
+ -3.2921 5.1128 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
75
+ -5.8624 -0.9592 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
76
+ -3.8528 -2.6952 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
77
+ 5.9549 -3.5647 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
78
+ -7.9272 -1.9757 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
79
+ -5.9946 -3.7218 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
80
+ -8.0344 -3.3656 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
81
+ 1 33 1 0 0 0 0
82
+ 2 16 1 0 0 0 0
83
+ 2 61 1 0 0 0 0
84
+ 3 22 1 0 0 0 0
85
+ 3 67 1 0 0 0 0
86
+ 4 23 2 0 0 0 0
87
+ 5 35 1 0 0 0 0
88
+ 5 73 1 0 0 0 0
89
+ 6 35 2 0 0 0 0
90
+ 7 9 1 0 0 0 0
91
+ 7 10 1 0 0 0 0
92
+ 7 11 1 0 0 0 0
93
+ 8 23 1 0 0 0 0
94
+ 8 34 1 0 0 0 0
95
+ 8 64 1 0 0 0 0
96
+ 9 12 1 0 0 0 0
97
+ 9 14 2 0 0 0 0
98
+ 10 13 1 0 0 0 0
99
+ 10 42 1 0 0 0 0
100
+ 10 43 1 0 0 0 0
101
+ 11 15 2 0 0 0 0
102
+ 11 18 1 0 0 0 0
103
+ 12 19 1 0 0 0 0
104
+ 12 20 1 0 0 0 0
105
+ 12 44 1 0 0 0 0
106
+ 13 16 1 0 0 0 0
107
+ 13 45 1 0 0 0 0
108
+ 13 46 1 0 0 0 0
109
+ 14 15 1 0 0 0 0
110
+ 14 23 1 0 0 0 0
111
+ 15 21 1 0 0 0 0
112
+ 16 17 1 0 0 0 0
113
+ 16 47 1 0 0 0 0
114
+ 17 22 1 0 0 0 0
115
+ 17 48 1 0 0 0 0
116
+ 17 49 1 0 0 0 0
117
+ 18 25 2 0 0 0 0
118
+ 18 26 1 0 0 0 0
119
+ 19 50 1 0 0 0 0
120
+ 19 51 1 0 0 0 0
121
+ 19 52 1 0 0 0 0
122
+ 20 53 1 0 0 0 0
123
+ 20 54 1 0 0 0 0
124
+ 20 55 1 0 0 0 0
125
+ 21 27 2 0 0 0 0
126
+ 21 28 1 0 0 0 0
127
+ 22 24 1 0 0 0 0
128
+ 22 56 1 0 0 0 0
129
+ 24 35 1 0 0 0 0
130
+ 24 57 1 0 0 0 0
131
+ 24 58 1 0 0 0 0
132
+ 25 29 1 0 0 0 0
133
+ 25 59 1 0 0 0 0
134
+ 26 30 2 0 0 0 0
135
+ 26 60 1 0 0 0 0
136
+ 27 31 1 0 0 0 0
137
+ 27 62 1 0 0 0 0
138
+ 28 32 2 0 0 0 0
139
+ 28 63 1 0 0 0 0
140
+ 29 33 2 0 0 0 0
141
+ 29 65 1 0 0 0 0
142
+ 30 33 1 0 0 0 0
143
+ 30 66 1 0 0 0 0
144
+ 31 36 2 0 0 0 0
145
+ 31 68 1 0 0 0 0
146
+ 32 36 1 0 0 0 0
147
+ 32 69 1 0 0 0 0
148
+ 34 37 2 0 0 0 0
149
+ 34 38 1 0 0 0 0
150
+ 36 70 1 0 0 0 0
151
+ 37 39 1 0 0 0 0
152
+ 37 71 1 0 0 0 0
153
+ 38 40 2 0 0 0 0
154
+ 38 72 1 0 0 0 0
155
+ 39 41 2 0 0 0 0
156
+ 39 74 1 0 0 0 0
157
+ 40 41 1 0 0 0 0
158
+ 40 75 1 0 0 0 0
159
+ 41 76 1 0 0 0 0
160
+ M END
161
161
  `;
162
162
  export const DemoOrbitals = {
163
163
  order: 'cca-reverse',