lhasa-ligand-builder 0.1.0

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 (67) hide show
  1. package/.eslintrc.cjs +18 -0
  2. package/LICENSE +674 -0
  3. package/README.md +41 -0
  4. package/index.html +49 -0
  5. package/package.json +37 -0
  6. package/public/.gitkeep +0 -0
  7. package/public/Components-inchikey.ich +48167 -0
  8. package/public/icons/README +7 -0
  9. package/public/icons/dark/layla_3c.svg +82 -0
  10. package/public/icons/dark/layla_4c.svg +82 -0
  11. package/public/icons/dark/layla_5c.svg +82 -0
  12. package/public/icons/dark/layla_6arom.svg +89 -0
  13. package/public/icons/dark/layla_6c.svg +82 -0
  14. package/public/icons/dark/layla_7c.svg +82 -0
  15. package/public/icons/dark/layla_8c.svg +82 -0
  16. package/public/icons/dark/layla_charge_tool.svg +78 -0
  17. package/public/icons/dark/layla_delete_hydrogens_tool.svg +384 -0
  18. package/public/icons/dark/layla_double_bond.svg +78 -0
  19. package/public/icons/dark/layla_format_tool.svg +283 -0
  20. package/public/icons/dark/layla_geometry_tool.svg +105 -0
  21. package/public/icons/dark/layla_key.svg +76 -0
  22. package/public/icons/dark/layla_move_tool.svg +110 -0
  23. package/public/icons/dark/layla_single_bond.svg +73 -0
  24. package/public/icons/dark/layla_triple_bond.svg +87 -0
  25. package/public/icons/dark/lhasa_delete_tool.svg +401 -0
  26. package/public/icons/dark/lhasa_flip_x_tool.svg +106 -0
  27. package/public/icons/dark/lhasa_flip_y_tool.svg +106 -0
  28. package/public/icons/dark/lhasa_rotate_tool.svg +112 -0
  29. package/public/icons/icons/hicolor_apps_scalable_coot-layla.svg +105 -0
  30. package/public/icons/layla_3c.svg +82 -0
  31. package/public/icons/layla_4c.svg +82 -0
  32. package/public/icons/layla_5c.svg +82 -0
  33. package/public/icons/layla_6arom.svg +89 -0
  34. package/public/icons/layla_6c.svg +82 -0
  35. package/public/icons/layla_7c.svg +82 -0
  36. package/public/icons/layla_8c.svg +82 -0
  37. package/public/icons/layla_charge_tool.svg +78 -0
  38. package/public/icons/layla_delete_hydrogens_tool.svg +384 -0
  39. package/public/icons/layla_double_bond.svg +78 -0
  40. package/public/icons/layla_format_tool.svg +283 -0
  41. package/public/icons/layla_geometry_tool-dark.svg +105 -0
  42. package/public/icons/layla_geometry_tool.svg +105 -0
  43. package/public/icons/layla_key.svg +76 -0
  44. package/public/icons/layla_move_tool.svg +110 -0
  45. package/public/icons/layla_single_bond.svg +73 -0
  46. package/public/icons/layla_triple_bond.svg +87 -0
  47. package/public/icons/lhasa_delete_tool.svg +401 -0
  48. package/public/icons/lhasa_flip_x_tool.svg +106 -0
  49. package/public/icons/lhasa_flip_y_tool.svg +106 -0
  50. package/public/icons/lhasa_rotate_tool.svg +112 -0
  51. package/public/lhasa.js +2 -0
  52. package/public/lhasa.wasm +0 -0
  53. package/public/react.svg +1 -0
  54. package/src/Lhasa.tsx +1452 -0
  55. package/src/assets/.gitkeep +0 -0
  56. package/src/bansu_integration.tsx +315 -0
  57. package/src/customize_mui.scss +97 -0
  58. package/src/inchikey_database_parse.tsx +20 -0
  59. package/src/index.d.ts +11 -0
  60. package/src/index.scss +352 -0
  61. package/src/main.tsx +79 -0
  62. package/src/qed_property_infobox.tsx +14 -0
  63. package/src/types.d.ts +375 -0
  64. package/src/vite-env.d.ts +1 -0
  65. package/tsconfig.json +25 -0
  66. package/tsconfig.node.json +10 -0
  67. package/vite.config.ts +55 -0
@@ -0,0 +1,106 @@
1
+ <?xml version="1.0" encoding="UTF-8" standalone="no"?>
2
+ <!-- Created with Inkscape (http://www.inkscape.org/) -->
3
+
4
+ <svg
5
+ width="64"
6
+ height="64"
7
+ viewBox="0 0 16.933333 16.933333"
8
+ version="1.1"
9
+ id="svg5"
10
+ sodipodi:docname="lhasa_flip_x_tool.svg"
11
+ inkscape:version="1.3.2 (091e20ef0f, 2023-11-25, custom)"
12
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape"
13
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd"
14
+ xmlns="http://www.w3.org/2000/svg"
15
+ xmlns:svg="http://www.w3.org/2000/svg">
16
+ <sodipodi:namedview
17
+ id="namedview7"
18
+ pagecolor="#ffffff"
19
+ bordercolor="#111111"
20
+ borderopacity="1"
21
+ inkscape:showpageshadow="0"
22
+ inkscape:pageopacity="0"
23
+ inkscape:pagecheckerboard="1"
24
+ inkscape:deskcolor="#d1d1d1"
25
+ inkscape:document-units="mm"
26
+ showgrid="true"
27
+ inkscape:zoom="5.8938833"
28
+ inkscape:cx="38.85384"
29
+ inkscape:cy="24.007941"
30
+ inkscape:window-width="2560"
31
+ inkscape:window-height="1532"
32
+ inkscape:window-x="0"
33
+ inkscape:window-y="0"
34
+ inkscape:window-maximized="1"
35
+ inkscape:current-layer="layer1">
36
+ <inkscape:grid
37
+ type="xygrid"
38
+ id="grid3335"
39
+ snapvisiblegridlinesonly="true"
40
+ empspacing="4"
41
+ originx="0"
42
+ originy="0"
43
+ spacingy="1"
44
+ spacingx="1"
45
+ units="mm"
46
+ visible="true" />
47
+ </sodipodi:namedview>
48
+ <defs
49
+ id="defs2">
50
+ <marker
51
+ style="overflow:visible"
52
+ id="marker3"
53
+ refX="0"
54
+ refY="0"
55
+ orient="auto-start-reverse"
56
+ inkscape:stockid="Triangle arrow"
57
+ markerWidth="1"
58
+ markerHeight="1"
59
+ viewBox="0 0 1 1"
60
+ inkscape:isstock="true"
61
+ inkscape:collect="always"
62
+ preserveAspectRatio="xMidYMid">
63
+ <path
64
+ transform="scale(0.5)"
65
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
66
+ d="M 5.77,0 -2.88,5 V -5 Z"
67
+ id="path3" />
68
+ </marker>
69
+ <marker
70
+ style="overflow:visible"
71
+ id="Triangle"
72
+ refX="0"
73
+ refY="0"
74
+ orient="auto-start-reverse"
75
+ inkscape:stockid="Triangle arrow"
76
+ markerWidth="1"
77
+ markerHeight="1"
78
+ viewBox="0 0 1 1"
79
+ inkscape:isstock="true"
80
+ inkscape:collect="always"
81
+ preserveAspectRatio="xMidYMid">
82
+ <path
83
+ transform="scale(0.5)"
84
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
85
+ d="M 5.77,0 -2.88,5 V -5 Z"
86
+ id="path135" />
87
+ </marker>
88
+ <linearGradient
89
+ id="linearGradient6261"
90
+ inkscape:swatch="solid">
91
+ <stop
92
+ style="stop-color:#000000;stop-opacity:1;"
93
+ offset="0"
94
+ id="stop6259" />
95
+ </linearGradient>
96
+ </defs>
97
+ <g
98
+ inkscape:label="Layer 1"
99
+ inkscape:groupmode="layer"
100
+ id="layer1">
101
+ <path
102
+ style="fill:none;stroke:#000000;stroke-width:0.684804;stroke-linecap:butt;stroke-linejoin:miter;stroke-dasharray:none;stroke-opacity:1;marker-start:url(#Triangle);marker-end:url(#marker3)"
103
+ d="M 2.9999997,8.4784314 H 14"
104
+ id="path2" />
105
+ </g>
106
+ </svg>
@@ -0,0 +1,106 @@
1
+ <?xml version="1.0" encoding="UTF-8" standalone="no"?>
2
+ <!-- Created with Inkscape (http://www.inkscape.org/) -->
3
+
4
+ <svg
5
+ width="64"
6
+ height="64"
7
+ viewBox="0 0 16.933333 16.933333"
8
+ version="1.1"
9
+ id="svg5"
10
+ sodipodi:docname="lhasa_flip_y_tool.svg"
11
+ inkscape:version="1.3.2 (091e20ef0f, 2023-11-25, custom)"
12
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape"
13
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd"
14
+ xmlns="http://www.w3.org/2000/svg"
15
+ xmlns:svg="http://www.w3.org/2000/svg">
16
+ <sodipodi:namedview
17
+ id="namedview7"
18
+ pagecolor="#ffffff"
19
+ bordercolor="#111111"
20
+ borderopacity="1"
21
+ inkscape:showpageshadow="0"
22
+ inkscape:pageopacity="0"
23
+ inkscape:pagecheckerboard="1"
24
+ inkscape:deskcolor="#d1d1d1"
25
+ inkscape:document-units="mm"
26
+ showgrid="true"
27
+ inkscape:zoom="5.8938833"
28
+ inkscape:cx="38.85384"
29
+ inkscape:cy="24.007941"
30
+ inkscape:window-width="2560"
31
+ inkscape:window-height="1532"
32
+ inkscape:window-x="0"
33
+ inkscape:window-y="0"
34
+ inkscape:window-maximized="1"
35
+ inkscape:current-layer="layer1">
36
+ <inkscape:grid
37
+ type="xygrid"
38
+ id="grid3335"
39
+ snapvisiblegridlinesonly="true"
40
+ empspacing="4"
41
+ originx="0"
42
+ originy="0"
43
+ spacingy="1"
44
+ spacingx="1"
45
+ units="mm"
46
+ visible="true" />
47
+ </sodipodi:namedview>
48
+ <defs
49
+ id="defs2">
50
+ <marker
51
+ style="overflow:visible"
52
+ id="marker3"
53
+ refX="0"
54
+ refY="0"
55
+ orient="auto-start-reverse"
56
+ inkscape:stockid="Triangle arrow"
57
+ markerWidth="1"
58
+ markerHeight="1"
59
+ viewBox="0 0 1 1"
60
+ inkscape:isstock="true"
61
+ inkscape:collect="always"
62
+ preserveAspectRatio="xMidYMid">
63
+ <path
64
+ transform="scale(0.5)"
65
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
66
+ d="M 5.77,0 -2.88,5 V -5 Z"
67
+ id="path3" />
68
+ </marker>
69
+ <marker
70
+ style="overflow:visible"
71
+ id="Triangle"
72
+ refX="0"
73
+ refY="0"
74
+ orient="auto-start-reverse"
75
+ inkscape:stockid="Triangle arrow"
76
+ markerWidth="1"
77
+ markerHeight="1"
78
+ viewBox="0 0 1 1"
79
+ inkscape:isstock="true"
80
+ inkscape:collect="always"
81
+ preserveAspectRatio="xMidYMid">
82
+ <path
83
+ transform="scale(0.5)"
84
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
85
+ d="M 5.77,0 -2.88,5 V -5 Z"
86
+ id="path135" />
87
+ </marker>
88
+ <linearGradient
89
+ id="linearGradient6261"
90
+ inkscape:swatch="solid">
91
+ <stop
92
+ style="stop-color:#000000;stop-opacity:1;"
93
+ offset="0"
94
+ id="stop6259" />
95
+ </linearGradient>
96
+ </defs>
97
+ <g
98
+ inkscape:label="Layer 1"
99
+ inkscape:groupmode="layer"
100
+ id="layer1">
101
+ <path
102
+ style="fill:none;stroke:#000000;stroke-width:0.684804;stroke-linecap:butt;stroke-linejoin:miter;stroke-dasharray:none;stroke-opacity:1;marker-start:url(#Triangle);marker-end:url(#marker3)"
103
+ d="M 8.4784314,2.9999997 V 14"
104
+ id="path1" />
105
+ </g>
106
+ </svg>
@@ -0,0 +1,112 @@
1
+ <?xml version="1.0" encoding="UTF-8" standalone="no"?>
2
+ <!-- Created with Inkscape (http://www.inkscape.org/) -->
3
+
4
+ <svg
5
+ width="64"
6
+ height="64"
7
+ viewBox="0 0 16.933333 16.933333"
8
+ version="1.1"
9
+ id="svg5"
10
+ sodipodi:docname="lhasa_rotate_tool.svg"
11
+ inkscape:version="1.3.2 (091e20ef0f, 2023-11-25, custom)"
12
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape"
13
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd"
14
+ xmlns="http://www.w3.org/2000/svg"
15
+ xmlns:svg="http://www.w3.org/2000/svg">
16
+ <sodipodi:namedview
17
+ id="namedview7"
18
+ pagecolor="#ffffff"
19
+ bordercolor="#111111"
20
+ borderopacity="1"
21
+ inkscape:showpageshadow="0"
22
+ inkscape:pageopacity="0"
23
+ inkscape:pagecheckerboard="1"
24
+ inkscape:deskcolor="#d1d1d1"
25
+ inkscape:document-units="mm"
26
+ showgrid="true"
27
+ inkscape:zoom="8.3352097"
28
+ inkscape:cx="32.752625"
29
+ inkscape:cy="46.609505"
30
+ inkscape:window-width="2560"
31
+ inkscape:window-height="1532"
32
+ inkscape:window-x="0"
33
+ inkscape:window-y="0"
34
+ inkscape:window-maximized="1"
35
+ inkscape:current-layer="layer1">
36
+ <inkscape:grid
37
+ type="xygrid"
38
+ id="grid3335"
39
+ snapvisiblegridlinesonly="true"
40
+ empspacing="4"
41
+ originx="0"
42
+ originy="0"
43
+ spacingy="0.49999999"
44
+ spacingx="0.49999999"
45
+ units="mm"
46
+ visible="true" />
47
+ </sodipodi:namedview>
48
+ <defs
49
+ id="defs2">
50
+ <marker
51
+ style="overflow:visible"
52
+ id="marker16"
53
+ refX="0"
54
+ refY="0"
55
+ orient="auto-start-reverse"
56
+ inkscape:stockid="Triangle arrow"
57
+ markerWidth="1"
58
+ markerHeight="1"
59
+ viewBox="0 0 1 1"
60
+ inkscape:isstock="true"
61
+ inkscape:collect="always"
62
+ preserveAspectRatio="xMidYMid">
63
+ <path
64
+ transform="scale(0.5)"
65
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
66
+ d="M 5.77,0 -2.88,5 V -5 Z"
67
+ id="path16" />
68
+ </marker>
69
+ <marker
70
+ style="overflow:visible"
71
+ id="Triangle"
72
+ refX="0"
73
+ refY="0"
74
+ orient="auto-start-reverse"
75
+ inkscape:stockid="Triangle arrow"
76
+ markerWidth="1"
77
+ markerHeight="1"
78
+ viewBox="0 0 1 1"
79
+ inkscape:isstock="true"
80
+ inkscape:collect="always"
81
+ preserveAspectRatio="xMidYMid">
82
+ <path
83
+ transform="scale(0.5)"
84
+ style="fill:context-stroke;fill-rule:evenodd;stroke:context-stroke;stroke-width:1pt"
85
+ d="M 5.77,0 -2.88,5 V -5 Z"
86
+ id="path135" />
87
+ </marker>
88
+ <linearGradient
89
+ id="linearGradient6261"
90
+ inkscape:swatch="solid">
91
+ <stop
92
+ style="stop-color:#000000;stop-opacity:1;"
93
+ offset="0"
94
+ id="stop6259" />
95
+ </linearGradient>
96
+ </defs>
97
+ <g
98
+ inkscape:label="Layer 1"
99
+ inkscape:groupmode="layer"
100
+ id="layer1">
101
+ <path
102
+ id="rect9"
103
+ style="fill:none;stroke:#000000;stroke-width:0.658;stroke-linecap:round;stroke-dasharray:none;stroke-opacity:1;marker-start:url(#Triangle);marker-end:url(#marker16)"
104
+ d="M 9.8740052,3.6754172 H 6.7579163 c -1.707709,0 -3.0824992,1.3747902 -3.0824992,3.0824992 v 3.1160887"
105
+ sodipodi:nodetypes="cssc" />
106
+ <path
107
+ id="rect14"
108
+ style="fill:none;stroke:#000000;stroke-width:0.658;stroke-linecap:round;marker-start:url(#Triangle);marker-end:url(#marker16)"
109
+ d="m 6.7306664,13.257916 h 3.4447506 c 1.707709,0 3.082499,-1.37479 3.082499,-3.082499 V 6.7306662"
110
+ sodipodi:nodetypes="cssc" />
111
+ </g>
112
+ </svg>