Skip to content

Commit

Permalink
feat: add JS API to create a generic editor
Browse files Browse the repository at this point in the history 
Closes: #136
  • Loading branch information
@targos
targos committed Feb 9, 2024
1 parent afaae1e commit bac7287
Show file tree
Hide file tree
Showing 49 changed files with 2,432 additions and 3 deletions.
4 changes: 4 additions & 0 deletions examples/.eslintrc.yml
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
parserOptions:
sourceType: module
rules:
no-undef: off
35 changes: 35 additions & 0 deletions examples/GenericEditor.html
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,35 @@
<!DOCTYPE html>

<html>
<head>
<script src="../dist/openchemlib-full.pretty.js"></script>
<script type="module" src="generic-editor.js"></script>
</head>
<body style="font-family: sans-serif">
<div
style="display: flex; flex-direction: row; gap: 1em; margin-bottom: 1em"
>
<button id="loadMolecule">Load molecule</button>
<button id="loadFragment">Load fragment</button>
<button id="loadReaction">Load reaction</button>
</div>
<div style="background-color: aquamarine; padding: 10px">
<div id="editor" style="width: 800px; height: 600px"></div>
</div>
<div
style="
margin-top: 1em;
display: grid;
grid-template-columns: repeat(2, fit-content(100%));
gap: 1em;
"
>
<div>Change count</div>
<div id="changeCount"></div>
<div>ID Code</div>
<div id="idcode"></div>
<div>Molfile</div>
<div id="molfile"></div>
</div>
</body>
</html>
206 changes: 206 additions & 0 deletions examples/generic-editor.js
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,206 @@
import { CanvasEditor } from './generic-editor/index.js';

const { Reaction, Molecule, EditorArea } = OCL;

const rxn = `$RXN
JME Molecular Editor
2 3
$MOL
C1=CC=CC=C1.CC>N>C1=CC=CC=C1.CCC.CC
JME 2015-09-20 Mon Sep 28 16:02:56 GMT+200 2015
6 6 0 0 0 0 0 0 0 0999 V2000
2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
M END
$MOL
C1=CC=CC=C1.CC>N>C1=CC=CC=C1.CCC.CC
JME 2015-09-20 Mon Sep 28 16:02:56 GMT+200 2015
2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END
$MOL
C1=CC=CC=C1.CC>N>C1=CC=CC=C1.CCC.CC
JME 2015-09-20 Mon Sep 28 16:02:56 GMT+200 2015
6 6 0 0 0 0 0 0 0 0999 V2000
2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
M END
$MOL
C1=CC=CC=C1.CC>N>C1=CC=CC=C1.CCC.CC
JME 2015-09-20 Mon Sep 28 16:02:56 GMT+200 2015
3 2 0 0 0 0 0 0 0 0999 V2000
0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
M END
$MOL
C1=CC=CC=C1.CC>N>C1=CC=CC=C1.CCC.CC
JME 2015-09-20 Mon Sep 28 16:02:56 GMT+200 2015
2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END`;

const molfile = `446220
-OEChem-02022300542D
43 45 0 1 0 0 0 0 0999 V2000
5.5851 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 -2.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
8.5749 0.2899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8337 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3538 -0.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9738 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2326 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 -0.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5971 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3888 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3549 -0.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0537 2.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 -0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7789 -0.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5678 -0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8266 0.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4276 1.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 1.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4493 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1340 3.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 3.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0601 2.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 -3.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5972 -3.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1952 -3.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 -1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 1.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -1.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 1 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 1 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 6 0 0 0
8 12 1 0 0 0 0
8 14 1 1 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
M END`;

const changeCountDiv = document.getElementById('changeCount');
const idcodeDiv = document.getElementById('idcode');
const molfileDiv = document.getElementById('molfile');
let changeCount = 0;

const editor = new CanvasEditor(document.getElementById('editor'), {
onChange({ what, isUserEvent }) {
if (isUserEvent && what === EditorArea.EDITOR_EVENT_MOLECULE_CHANGED) {
changeCountDiv.innerText = ++changeCount;
const idcodeAndCoords = editor.getMolecule().getIDCodeAndCoordinates();
idcodeDiv.innerText = `${idcodeAndCoords.idCode} ${idcodeAndCoords.coordinates}`;
const molfile = editor.getMolecule().toMolfileV3();
molfileDiv.innerText = molfile;
}
},
});

document.getElementById('loadMolecule').onclick = () => {
// const molecule = Molecule.fromMolfile(molfile);
const molecule = Molecule.fromSmiles('c1ccccc1CO');
editor.setMolecule(molecule);
};

document.getElementById('loadFragment').onclick = () => {
// const molecule = Molecule.fromMolfile(molfile);
const molecule = Molecule.fromSmiles('CCC');
molecule.setFragment(true);
editor.setMolecule(molecule);
};

document.getElementById('loadReaction').onclick = () => {
const reaction = Reaction.fromSmiles('c1ccccc1..CC>CO>c1ccccc1..CCC..CC');
// const reaction = Reaction.fromRxn(rxn);
// reaction.addCatalyst(Molecule.fromSmiles('CO'));
console.log(reaction.toSmiles());
editor.setReaction(reaction);
};
11 changes: 11 additions & 0 deletions examples/generic-editor/CanvasClipboardHandler.js
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,11 @@
export class CanvasClipboardHandler {
copyMolecule(molecule) {
const data = molecule.getIDCodeAndCoordinates();
navigator.clipboard.writeText(`${data.idCode} ${data.coordinates}`);
}

pasteMolecule() {
// TODO: find a way to implement this in a synchronous way.
return null;
}
}
Loading

0 comments on commit bac7287

Please sign in to comment.